4-chloro-6-fluoro-5,6-dimethylcyclohexa-2,4-dien-1-one

C8H8ClFO — CID 78098922

IUPAC4-chloro-6-fluoro-5,6-dimethylcyclohexa-2,4-dien-1-one
SMILESCC1=C(Cl)C=CC(=O)C1(C)F
InChIInChI=1S/C8H8ClFO/c1-5-6(9)3-4-7(11)8(5,2)10/h3-4H,1-2H3
InChIKeyCYPZYPXKAQAKOM-UHFFFAOYSA-N
MW174.60 g/mol
LogP2.37
Rot. Bonds

About 4-chloro-6-fluoro-5,6-dimethylcyclohexa-2,4-dien-1-one

4-chloro-6-fluoro-5,6-dimethylcyclohexa-2,4-dien-1-one (PubChem CID 78098922) has the molecular formula C8H8ClFO and a molecular weight of 174.60 g/mol. Its IUPAC name is 4-chloro-6-fluoro-5,6-dimethylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4-chloro-6-fluoro-5,6-dimethylcyclohexa-2,4-dien-1-one
PubChem CID78098922
Molecular FormulaC8H8ClFO
Molecular Weight174.60 g/mol
Exact Mass174.02
IUPAC Name4-chloro-6-fluoro-5,6-dimethylcyclohexa-2,4-dien-1-one
SMILESCC1=C(Cl)C=CC(=O)C1(C)F
InChIInChI=1S/C8H8ClFO/c1-5-6(9)3-4-7(11)8(5,2)10/h3-4H,1-2H3
InChIKeyCYPZYPXKAQAKOM-UHFFFAOYSA-N
XLogP2.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.60
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-chloro-6-fluoro-5,6-dimethylcyclohexa-2,4-dien-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-chloro-6-fluoro-5,6-dimethylcyclohexa-2,4-dien-1-one?
The IUPAC name of 4-chloro-6-fluoro-5,6-dimethylcyclohexa-2,4-dien-1-one (CID 78098922) is 4-chloro-6-fluoro-5,6-dimethylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4-chloro-6-fluoro-5,6-dimethylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 4-chloro-6-fluoro-5,6-dimethylcyclohexa-2,4-dien-1-one is CC1=C(Cl)C=CC(=O)C1(C)F.
What is the InChIKey of 4-chloro-6-fluoro-5,6-dimethylcyclohexa-2,4-dien-1-one?
The InChIKey is CYPZYPXKAQAKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClFO/c1-5-6(9)3-4-7(11)8(5,2)10/h3-4H,1-2H3.
What are the key properties of 4-chloro-6-fluoro-5,6-dimethylcyclohexa-2,4-dien-1-one?
4-chloro-6-fluoro-5,6-dimethylcyclohexa-2,4-dien-1-one has a molecular weight of 174.60 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-fluoro-5,6-dimethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 78098922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).