| CAS Number | 90525-56-7 |
| Catalog Number | AG00GSNW(AGN-PC-0VQPNF) |
| Chemical Name | 4-CYANO-3-FLUOROPHENYL TRANS-4-ETHYLCYCLOHEXANECARBOXYLATE |
| IUPAC Name | (4-cyano-3-fluorophenyl) 4-ethylcyclohexane-1-carboxylate |
| InChI | InChI=1S/C16H18FNO2/c1-2-11-3-5-12(6-4-11)16(19)20-14-8-7-13(10-18)15(17)9-14/h7-9,11-12H,2-6H2,1H3 |
| InChI Key | XKPXEPFCVKWEML-UHFFFAOYSA-N |
| MDL Number | MFCD11053368 |
| Molecular Formula | C16H18FNO2 |
| Molecular Weight | 275.3180 |
| SMILES | O=C([C@H]1CC[C@H](CC)CC1)OC2=CC=C(C#N)C(F)=C2 |
| Synonyms | 90525-56-7,
4-Cyano-3-fluorophenyl trans-4-ethylcyclohexanecarboxylate,
Trans-4-cyano-3-fluorophenyl 4-ethylcyclohexanecarboxylate,
SCHEMBL8527966,
SCHEMBL8527968,
CTK5G8046,
DTXSID90679466,
MFCD11053368,
ZINC100021288,
ZINC261300783,
KS-00000O36,
AK393925,
DS-13314,
4-Cyano-3-fluorophenyl 4-ethylcyclohexane-1-carboxylate,
TRANS-4-ETHYL-CYCLOHEXANECARBOXYLIC ACID 4-CYANO-3-FLUORO-PHENYL ESTER,
(4-cyano-3-fluorophenyl) 4-ethylcyclohexane-1-carboxylate,
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| Complexity | 381 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 275.132g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 275.323g/mol |
| Monoisotopic Mass | 275.132g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 50.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.4 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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