| CAS Number | 92118-81-5 |
| Catalog Number | AG00GSOH(AGN-PC-0ON3P7) |
| Chemical Name | 4-Cyano-3-fluorophenyl 4-(trans-4-ethylcyclohexyl)-benzoate |
| IUPAC Name | (4-cyano-3-fluorophenyl) 4-(4-ethylcyclohexyl)benzoate |
| InChI | InChI=1S/C22H22FNO2/c1-2-15-3-5-16(6-4-15)17-7-9-18(10-8-17)22(25)26-20-12-11-19(14-24)21(23)13-20/h7-13,15-16H,2-6H2,1H3 |
| InChI Key | FXUZUGKUGSWLJI-UHFFFAOYSA-N |
| MDL Number | MFCD11053364 |
| Molecular Formula | C22H22FNO2 |
| Molecular Weight | 351.4140 |
| SMILES | O=C(OC1=CC=C(C#N)C(F)=C1)C2=CC=C([C@H]3CC[C@H](CC)CC3)C=C2 |
| Synonyms | 92118-81-5,
4-Cyano-3-fluorophenyl 4-(trans-4-ethylcyclohexyl)benzoate,
4-Cyano-3-fluorophenyl 4-(trans-4-ethylcyclohexyl)-benzoate,
SCHEMBL7516179,
SCHEMBL8451896,
SCHEMBL20152468,
CTK5H0904,
DTXSID60545760,
MFCD11053364,
AKOS027250606,
ZINC100003360,
ZINC242495174,
KS-00000O34,
AK325956,
DS-11805,
4-Cyano-3-fluorophenyl 4-(4-ethylcyclohexyl)benzoate,
4-Cyano-3-fluorophenyl trans-4-(4-ethylcyclohexyl)benzoate,
4-(4beta-Ethylcyclohexan-1alpha-yl)benzoic acid 4-cyano-3-fluorophenyl ester,
(4-cyano-3-fluorophenyl) 4-(4-ethylcyclohexyl)benzoate,
4-Cyano-3-fluorophenyl trans-4-(4-ethylcyclohexyl)benzoate, 97% 1g,
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| Complexity | 512 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 351.163g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 351.421g/mol |
| Monoisotopic Mass | 351.163g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 50.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 6.5 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number