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

C20H19ClF3NO2 — CID 121146689

IUPAC[3-(4-chlorophenyl)azepan-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1cccc(OC(F)(F)F)c1)N1CCCCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H19ClF3NO2/c21-17-9-7-14(8-10-17)16-4-1-2-11-25(13-16)19(26)15-5-3-6-18(12-15)27-20(22,23)24/h3,5-10,12,16H,1-2,4,11,13H2
InChIKeyBJFLJTOLPKMXBU-UHFFFAOYSA-N
MW397.82 g/mol
LogP5.65
Rot. Bonds3

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

[3-(4-chlorophenyl)azepan-1-yl]-[3-(trifluoromethoxy)phenyl]methanone (PubChem CID 121146689) has the molecular formula C20H19ClF3NO2 and a molecular weight of 397.82 g/mol. Its IUPAC name is [3-(4-chlorophenyl)azepan-1-yl]-[3-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)azepan-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
PubChem CID121146689
Molecular FormulaC20H19ClF3NO2
Molecular Weight397.82 g/mol
Exact Mass397.11
IUPAC Name[3-(4-chlorophenyl)azepan-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1cccc(OC(F)(F)F)c1)N1CCCCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H19ClF3NO2/c21-17-9-7-14(8-10-17)16-4-1-2-11-25(13-16)19(26)15-5-3-6-18(12-15)27-20(22,23)24/h3,5-10,12,16H,1-2,4,11,13H2
InChIKeyBJFLJTOLPKMXBU-UHFFFAOYSA-N
XLogP5.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.82
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [3-(4-chlorophenyl)azepan-1-yl]-[3-(trifluoromethoxy)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-bromophenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone
CID 121146495
[3-(4-chlorophenyl)azepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 121146514
[3-(4-chlorophenyl)azepan-1-yl]-(3,5-dimethylphenyl)methanone
CID 121146472
[3-(4-fluorophenyl)azepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 121130934
[(3R)-3-(methylamino)pyrrolidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
CID 172646307
(4-chlorophenyl)-[(3S)-3-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone
CID 93223787
4-[3-(4-chlorophenyl)azepane-1-carbonyl]-1H-pyridin-2-one
CID 121146702
(3-methoxyphenyl)-[(3R)-3-phenylpiperidin-1-yl]methanone
CID 740543
(3-pyrimidin-2-yloxypiperidin-1-yl)-[3-(trifluoromethoxy)phenyl]methanone
CID 122257463
(3-fluorophenyl)-(3-phenylazepan-1-yl)methanone
CID 90608444
(2R)-1-[3-(trifluoromethoxy)benzoyl]piperidine-2-carboxylic acid
CID 120537427
[3-(4-fluorophenyl)azepan-1-yl]-(3-methylphenyl)methanone
CID 90608748

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)azepan-1-yl]-[3-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [3-(4-chlorophenyl)azepan-1-yl]-[3-(trifluoromethoxy)phenyl]methanone (CID 121146689) is [3-(4-chlorophenyl)azepan-1-yl]-[3-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [3-(4-chlorophenyl)azepan-1-yl]-[3-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [3-(4-chlorophenyl)azepan-1-yl]-[3-(trifluoromethoxy)phenyl]methanone is O=C(c1cccc(OC(F)(F)F)c1)N1CCCCC(c2ccc(Cl)cc2)C1.
What is the InChIKey of [3-(4-chlorophenyl)azepan-1-yl]-[3-(trifluoromethoxy)phenyl]methanone?
The InChIKey is BJFLJTOLPKMXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3NO2/c21-17-9-7-14(8-10-17)16-4-1-2-11-25(13-16)19(26)15-5-3-6-18(12-15)27-20(22,23)24/h3,5-10,12,16H,1-2,4,11,13H2.
What are the key properties of [3-(4-chlorophenyl)azepan-1-yl]-[3-(trifluoromethoxy)phenyl]methanone?
[3-(4-chlorophenyl)azepan-1-yl]-[3-(trifluoromethoxy)phenyl]methanone has a molecular weight of 397.82 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)azepan-1-yl]-[3-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 121146689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).