4-[4-(trifluoromethyl)benzoyl]azepan-2-one

C14H14F3NO2 — CID 54328784

IUPAC4-[4-(trifluoromethyl)benzoyl]azepan-2-one
SMILESO=C1CC(C(=O)c2ccc(C(F)(F)F)cc2)CCCN1
InChIInChI=1S/C14H14F3NO2/c15-14(16,17)11-5-3-9(4-6-11)13(20)10-2-1-7-18-12(19)8-10/h3-6,10H,1-2,7-8H2,(H,18,19)
InChIKeySWVUYOFEWPGOHV-UHFFFAOYSA-N
MW285.26 g/mol
LogP2.80
Rot. Bonds2

About 4-[4-(trifluoromethyl)benzoyl]azepan-2-one

4-[4-(trifluoromethyl)benzoyl]azepan-2-one (PubChem CID 54328784) has the molecular formula C14H14F3NO2 and a molecular weight of 285.26 g/mol. Its IUPAC name is 4-[4-(trifluoromethyl)benzoyl]azepan-2-one.

Molecular Properties

Compound Name4-[4-(trifluoromethyl)benzoyl]azepan-2-one
PubChem CID54328784
Molecular FormulaC14H14F3NO2
Molecular Weight285.26 g/mol
Exact Mass285.10
IUPAC Name4-[4-(trifluoromethyl)benzoyl]azepan-2-one
SMILESO=C1CC(C(=O)c2ccc(C(F)(F)F)cc2)CCCN1
InChIInChI=1S/C14H14F3NO2/c15-14(16,17)11-5-3-9(4-6-11)13(20)10-2-1-7-18-12(19)8-10/h3-6,10H,1-2,7-8H2,(H,18,19)
InChIKeySWVUYOFEWPGOHV-UHFFFAOYSA-N
XLogP2.80
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[4-(trifluoromethyl)benzoyl]azepan-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethyl)benzoyl]azepan-2-one?
The IUPAC name of 4-[4-(trifluoromethyl)benzoyl]azepan-2-one (CID 54328784) is 4-[4-(trifluoromethyl)benzoyl]azepan-2-one.
What is the SMILES notation for 4-[4-(trifluoromethyl)benzoyl]azepan-2-one?
The canonical SMILES for 4-[4-(trifluoromethyl)benzoyl]azepan-2-one is O=C1CC(C(=O)c2ccc(C(F)(F)F)cc2)CCCN1.
What is the InChIKey of 4-[4-(trifluoromethyl)benzoyl]azepan-2-one?
The InChIKey is SWVUYOFEWPGOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO2/c15-14(16,17)11-5-3-9(4-6-11)13(20)10-2-1-7-18-12(19)8-10/h3-6,10H,1-2,7-8H2,(H,18,19).
What are the key properties of 4-[4-(trifluoromethyl)benzoyl]azepan-2-one?
4-[4-(trifluoromethyl)benzoyl]azepan-2-one has a molecular weight of 285.26 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethyl)benzoyl]azepan-2-one is sourced from PubChem (CID 54328784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).