6-(trifluoromethyl)oxepan-4-one

C7H9F3O2 — CID 142826710

IUPAC6-(trifluoromethyl)oxepan-4-one
SMILESO=C1CCOCC(C(F)(F)F)C1
InChIInChI=1S/C7H9F3O2/c8-7(9,10)5-3-6(11)1-2-12-4-5/h5H,1-4H2
InChIKeyWURNBRDOLKWEQP-UHFFFAOYSA-N
MW182.14 g/mol
LogP1.54
Rot. Bonds

About 6-(trifluoromethyl)oxepan-4-one

6-(trifluoromethyl)oxepan-4-one (PubChem CID 142826710) has the molecular formula C7H9F3O2 and a molecular weight of 182.14 g/mol. Its IUPAC name is 6-(trifluoromethyl)oxepan-4-one.

Molecular Properties

Compound Name6-(trifluoromethyl)oxepan-4-one
PubChem CID142826710
Molecular FormulaC7H9F3O2
Molecular Weight182.14 g/mol
Exact Mass182.06
IUPAC Name6-(trifluoromethyl)oxepan-4-one
SMILESO=C1CCOCC(C(F)(F)F)C1
InChIInChI=1S/C7H9F3O2/c8-7(9,10)5-3-6(11)1-2-12-4-5/h5H,1-4H2
InChIKeyWURNBRDOLKWEQP-UHFFFAOYSA-N
XLogP1.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-(trifluoromethyl)oxepan-4-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 6-(trifluoromethyl)oxepan-4-one?
The IUPAC name of 6-(trifluoromethyl)oxepan-4-one (CID 142826710) is 6-(trifluoromethyl)oxepan-4-one.
What is the SMILES notation for 6-(trifluoromethyl)oxepan-4-one?
The canonical SMILES for 6-(trifluoromethyl)oxepan-4-one is O=C1CCOCC(C(F)(F)F)C1.
What is the InChIKey of 6-(trifluoromethyl)oxepan-4-one?
The InChIKey is WURNBRDOLKWEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O2/c8-7(9,10)5-3-6(11)1-2-12-4-5/h5H,1-4H2.
What are the key properties of 6-(trifluoromethyl)oxepan-4-one?
6-(trifluoromethyl)oxepan-4-one has a molecular weight of 182.14 g/mol, XLogP of 1.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethyl)oxepan-4-one is sourced from PubChem (CID 142826710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).