| CAS Number | 1016713-62-4 |
| Catalog Number | AG0095WB |
| Chemical Name | 1-(1,4-Diazepan-1-yl)-2-(3-fluorophenyl)ethan-1-one |
| IUPAC Name | 1-(1,4-diazepan-1-yl)-2-(3-fluorophenyl)ethanone |
| InChI | InChI=1S/C13H17FN2O/c14-12-4-1-3-11(9-12)10-13(17)16-7-2-5-15-6-8-16/h1,3-4,9,15H,2,5-8,10H2 |
| InChI Key | LPKKMYJAYBHICR-UHFFFAOYSA-N |
| MDL Number | MFCD09813907 |
| Molecular Formula | C13H17FN2O |
| Molecular Weight | 236.2853 |
| SMILES | FC1=CC(CC(N2CCNCCC2)=O)=CC=C1 |
| Synonyms | 1-(1,4-diazepan-1-yl)-2-(3-fluorophenyl)ethan-1-one,
1016713-62-4,
1-(1,4-diazepan-1-yl)-2-(3-fluorophenyl)ethanone,
AC1Q4LMX,
CTK7C1830,
ZINC19281821,
AKOS000156588,
MCULE-5945344494,
NE35167,
EN300-58937,
Z228587776,
|
| Complexity | 260 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 236.132g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 236.29g/mol |
| Monoisotopic Mass | 236.132g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 32.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number