2-(1H-azepin-3-yl)-3-fluoro-5-(trifluoromethyl)benzamide

C14H10F4N2O — CID 175986457

IUPAC2-(1H-azepin-3-yl)-3-fluoro-5-(trifluoromethyl)benzamide
SMILESNC(=O)c1cc(C(F)(F)F)cc(F)c1C1=CNC=CC=C1
InChIInChI=1S/C14H10F4N2O/c15-11-6-9(14(16,17)18)5-10(13(19)21)12(11)8-3-1-2-4-20-7-8/h1-7,20H,(H2,19,21)
InChIKeyZHOGWIZVWLKJLU-UHFFFAOYSA-N
MW298.24 g/mol
LogP2.96
Rot. Bonds2

About 2-(1H-azepin-3-yl)-3-fluoro-5-(trifluoromethyl)benzamide

2-(1H-azepin-3-yl)-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 175986457) has the molecular formula C14H10F4N2O and a molecular weight of 298.24 g/mol. Its IUPAC name is 2-(1H-azepin-3-yl)-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-(1H-azepin-3-yl)-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID175986457
Molecular FormulaC14H10F4N2O
Molecular Weight298.24 g/mol
Exact Mass298.07
IUPAC Name2-(1H-azepin-3-yl)-3-fluoro-5-(trifluoromethyl)benzamide
SMILESNC(=O)c1cc(C(F)(F)F)cc(F)c1C1=CNC=CC=C1
InChIInChI=1S/C14H10F4N2O/c15-11-6-9(14(16,17)18)5-10(13(19)21)12(11)8-3-1-2-4-20-7-8/h1-7,20H,(H2,19,21)
InChIKeyZHOGWIZVWLKJLU-UHFFFAOYSA-N
XLogP2.96
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.24
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-azepin-3-yl)-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-(1H-azepin-3-yl)-3-fluoro-5-(trifluoromethyl)benzamide (CID 175986457) is 2-(1H-azepin-3-yl)-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-(1H-azepin-3-yl)-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-(1H-azepin-3-yl)-3-fluoro-5-(trifluoromethyl)benzamide is NC(=O)c1cc(C(F)(F)F)cc(F)c1C1=CNC=CC=C1.
What is the InChIKey of 2-(1H-azepin-3-yl)-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is ZHOGWIZVWLKJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F4N2O/c15-11-6-9(14(16,17)18)5-10(13(19)21)12(11)8-3-1-2-4-20-7-8/h1-7,20H,(H2,19,21).
What are the key properties of 2-(1H-azepin-3-yl)-3-fluoro-5-(trifluoromethyl)benzamide?
2-(1H-azepin-3-yl)-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 298.24 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-azepin-3-yl)-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 175986457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).