N-(2,3,4-trifluorophenyl)azepane-1-carboxamide

C13H15F3N2O — CID 47193814

IUPACN-(2,3,4-trifluorophenyl)azepane-1-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1F)N1CCCCCC1
InChIInChI=1S/C13H15F3N2O/c14-9-5-6-10(12(16)11(9)15)17-13(19)18-7-3-1-2-4-8-18/h5-6H,1-4,7-8H2,(H,17,19)
InChIKeyVMWYOSSOMLBIGI-UHFFFAOYSA-N
MW272.27 g/mol
LogP3.51
Rot. Bonds1

About N-(2,3,4-trifluorophenyl)azepane-1-carboxamide

N-(2,3,4-trifluorophenyl)azepane-1-carboxamide (PubChem CID 47193814) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is N-(2,3,4-trifluorophenyl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-(2,3,4-trifluorophenyl)azepane-1-carboxamide
PubChem CID47193814
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC NameN-(2,3,4-trifluorophenyl)azepane-1-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1F)N1CCCCCC1
InChIInChI=1S/C13H15F3N2O/c14-9-5-6-10(12(16)11(9)15)17-13(19)18-7-3-1-2-4-8-18/h5-6H,1-4,7-8H2,(H,17,19)
InChIKeyVMWYOSSOMLBIGI-UHFFFAOYSA-N
XLogP3.51
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze N-(2,3,4-trifluorophenyl)azepane-1-carboxamide 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

4-(piperidine-1-carbonyl)-N-(2,3,4-trifluorophenyl)benzamide
CID 109044714
3,5-dimethyl-N-(2,3,4-trifluorophenyl)piperidine-1-carboxamide
CID 108892509
3-(hydroxymethyl)-N-(2,3,4-trifluorophenyl)pyrrolidine-1-carboxamide
CID 111442897
N-(2-fluoro-5-methylphenyl)pyrrolidine-1-carboxamide
CID 47032428
(2S)-2-(azocan-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 2655376
1-N-phenyl-4-N-(2,3,4-trifluorophenyl)piperidine-1,4-dicarboxamide
CID 113008926
N-(3,4-difluorophenyl)piperidine-1-carboxamide
CID 90728139
N-(2-bromo-4-chlorophenyl)piperidine-1-carboxamide
CID 81272029
N-(2-fluoro-5-methoxyphenyl)azepane-1-carboxamide
CID 115687770
4-[2-(benzylamino)-2-oxoethyl]-N-(2,3,4-trifluorophenyl)-1,4-diazepane-1-carboxamide
CID 3800290
4-[3-hydroxypropyl(methyl)amino]-N-(2,3,4-trifluorophenyl)piperidine-1-carboxamide
CID 111446778
4-(1,1-dioxothiolan-3-yl)-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide
CID 113109677

Frequently Asked Questions

What is the IUPAC name of N-(2,3,4-trifluorophenyl)azepane-1-carboxamide?
The IUPAC name of N-(2,3,4-trifluorophenyl)azepane-1-carboxamide (CID 47193814) is N-(2,3,4-trifluorophenyl)azepane-1-carboxamide.
What is the SMILES notation for N-(2,3,4-trifluorophenyl)azepane-1-carboxamide?
The canonical SMILES for N-(2,3,4-trifluorophenyl)azepane-1-carboxamide is O=C(Nc1ccc(F)c(F)c1F)N1CCCCCC1.
What is the InChIKey of N-(2,3,4-trifluorophenyl)azepane-1-carboxamide?
The InChIKey is VMWYOSSOMLBIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O/c14-9-5-6-10(12(16)11(9)15)17-13(19)18-7-3-1-2-4-8-18/h5-6H,1-4,7-8H2,(H,17,19).
What are the key properties of N-(2,3,4-trifluorophenyl)azepane-1-carboxamide?
N-(2,3,4-trifluorophenyl)azepane-1-carboxamide has a molecular weight of 272.27 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,4-trifluorophenyl)azepane-1-carboxamide is sourced from PubChem (CID 47193814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).