4,4-difluoro-3-methylcyclohex-2-en-1-one

C7H8F2O — CID 170721056

IUPAC4,4-difluoro-3-methylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CCC1(F)F
InChIInChI=1S/C7H8F2O/c1-5-4-6(10)2-3-7(5,8)9/h4H,2-3H2,1H3
InChIKeyJJYFWGNUVGOENC-UHFFFAOYSA-N
MW146.14 g/mol
LogP1.93
Rot. Bonds

About 4,4-difluoro-3-methylcyclohex-2-en-1-one

4,4-difluoro-3-methylcyclohex-2-en-1-one (PubChem CID 170721056) has the molecular formula C7H8F2O and a molecular weight of 146.14 g/mol. Its IUPAC name is 4,4-difluoro-3-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4,4-difluoro-3-methylcyclohex-2-en-1-one
PubChem CID170721056
Molecular FormulaC7H8F2O
Molecular Weight146.14 g/mol
Exact Mass146.05
IUPAC Name4,4-difluoro-3-methylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CCC1(F)F
InChIInChI=1S/C7H8F2O/c1-5-4-6(10)2-3-7(5,8)9/h4H,2-3H2,1H3
InChIKeyJJYFWGNUVGOENC-UHFFFAOYSA-N
XLogP1.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.14
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4,4-difluoro-3-methylcyclohex-2-en-1-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-difluoro-3-methylcyclohex-2-en-1-one?
The IUPAC name of 4,4-difluoro-3-methylcyclohex-2-en-1-one (CID 170721056) is 4,4-difluoro-3-methylcyclohex-2-en-1-one.
What is the SMILES notation for 4,4-difluoro-3-methylcyclohex-2-en-1-one?
The canonical SMILES for 4,4-difluoro-3-methylcyclohex-2-en-1-one is CC1=CC(=O)CCC1(F)F.
What is the InChIKey of 4,4-difluoro-3-methylcyclohex-2-en-1-one?
The InChIKey is JJYFWGNUVGOENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2O/c1-5-4-6(10)2-3-7(5,8)9/h4H,2-3H2,1H3.
What are the key properties of 4,4-difluoro-3-methylcyclohex-2-en-1-one?
4,4-difluoro-3-methylcyclohex-2-en-1-one has a molecular weight of 146.14 g/mol, XLogP of 1.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-methylcyclohex-2-en-1-one is sourced from PubChem (CID 170721056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).