[3-(4-chlorophenyl)azepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C20H19ClF3NO — CID 121146514

IUPAC[3-(4-chlorophenyl)azepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCCCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H19ClF3NO/c21-18-10-6-14(7-11-18)16-3-1-2-12-25(13-16)19(26)15-4-8-17(9-5-15)20(22,23)24/h4-11,16H,1-3,12-13H2
InChIKeyUMFXJBMWKJLSJM-UHFFFAOYSA-N
MW381.83 g/mol
LogP5.77
Rot. Bonds2

About [3-(4-chlorophenyl)azepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[3-(4-chlorophenyl)azepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 121146514) has the molecular formula C20H19ClF3NO and a molecular weight of 381.83 g/mol. Its IUPAC name is [3-(4-chlorophenyl)azepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)azepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID121146514
Molecular FormulaC20H19ClF3NO
Molecular Weight381.83 g/mol
Exact Mass381.11
IUPAC Name[3-(4-chlorophenyl)azepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCCCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H19ClF3NO/c21-18-10-6-14(7-11-18)16-3-1-2-12-25(13-16)19(26)15-4-8-17(9-5-15)20(22,23)24/h4-11,16H,1-3,12-13H2
InChIKeyUMFXJBMWKJLSJM-UHFFFAOYSA-N
XLogP5.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.83
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze [3-(4-chlorophenyl)azepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3,5-bis(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 121130936
[3-(4-chlorophenyl)azepan-1-yl]-(3,5-dimethylphenyl)methanone
CID 121146472
[3-(4-chlorophenyl)azepan-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
CID 121146689
[(3S)-3-hydroxypiperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 93032469
[3-(4-fluorophenyl)azepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 121130934
(4-chlorophenyl)-[3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone
CID 46028668
(3-bromophenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone
CID 121146495
(4-fluorophenyl)-[3-(4-fluorophenyl)piperidin-1-yl]methanone
CID 70334763
(4-cyclohexylphenyl)-pyrrolidin-1-ylmethanone
CID 78791688
4-[3-(4-chlorophenyl)azepane-1-carbonyl]-1H-pyridin-2-one
CID 121146702
[3-(4-chlorophenyl)azepan-1-yl]-(2,4-dichlorophenyl)methanone
CID 121146499
(4-bromophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 72717452

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)azepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [3-(4-chlorophenyl)azepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 121146514) is [3-(4-chlorophenyl)azepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [3-(4-chlorophenyl)azepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [3-(4-chlorophenyl)azepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)cc1)N1CCCCC(c2ccc(Cl)cc2)C1.
What is the InChIKey of [3-(4-chlorophenyl)azepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is UMFXJBMWKJLSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3NO/c21-18-10-6-14(7-11-18)16-3-1-2-12-25(13-16)19(26)15-4-8-17(9-5-15)20(22,23)24/h4-11,16H,1-3,12-13H2.
What are the key properties of [3-(4-chlorophenyl)azepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[3-(4-chlorophenyl)azepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 381.83 g/mol, XLogP of 5.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)azepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 121146514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).