1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]azepan-2-one

C16H16F3NO2 — CID 122178930

IUPAC1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]azepan-2-one
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)N1CCCCCC1=O
InChIInChI=1S/C16H16F3NO2/c17-16(18,19)13-8-5-12(6-9-13)7-10-15(22)20-11-3-1-2-4-14(20)21/h5-10H,1-4,11H2/b10-7+
InChIKeyBZFXVQWFJNTKRC-JXMROGBWSA-N
MW311.30 g/mol
LogP3.65
Rot. Bonds2

About 1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]azepan-2-one

1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]azepan-2-one (PubChem CID 122178930) has the molecular formula C16H16F3NO2 and a molecular weight of 311.30 g/mol. Its IUPAC name is 1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]azepan-2-one.

Molecular Properties

Compound Name1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]azepan-2-one
PubChem CID122178930
Molecular FormulaC16H16F3NO2
Molecular Weight311.30 g/mol
Exact Mass311.11
IUPAC Name1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]azepan-2-one
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)N1CCCCCC1=O
InChIInChI=1S/C16H16F3NO2/c17-16(18,19)13-8-5-12(6-9-13)7-10-15(22)20-11-3-1-2-4-14(20)21/h5-10H,1-4,11H2/b10-7+
InChIKeyBZFXVQWFJNTKRC-JXMROGBWSA-N
XLogP3.65
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]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 1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]azepan-2-one?
The IUPAC name of 1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]azepan-2-one (CID 122178930) is 1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]azepan-2-one.
What is the SMILES notation for 1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]azepan-2-one?
The canonical SMILES for 1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]azepan-2-one is O=C(/C=C/c1ccc(C(F)(F)F)cc1)N1CCCCCC1=O.
What is the InChIKey of 1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]azepan-2-one?
The InChIKey is BZFXVQWFJNTKRC-JXMROGBWSA-N. The full InChI is InChI=1S/C16H16F3NO2/c17-16(18,19)13-8-5-12(6-9-13)7-10-15(22)20-11-3-1-2-4-14(20)21/h5-10H,1-4,11H2/b10-7+.
What are the key properties of 1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]azepan-2-one?
1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]azepan-2-one has a molecular weight of 311.30 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]azepan-2-one is sourced from PubChem (CID 122178930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).