2-chloro-4-fluoro-1-methylcyclohexa-1,3-diene

C7H8ClF — CID 54377644

IUPAC2-chloro-4-fluoro-1-methylcyclohexa-1,3-diene
SMILESCC1=C(Cl)C=C(F)CC1
InChIInChI=1S/C7H8ClF/c1-5-2-3-6(9)4-7(5)8/h4H,2-3H2,1H3
InChIKeyVQTFFNMZSXGMQC-UHFFFAOYSA-N
MW146.59 g/mol
LogP3.15
Rot. Bonds

About 2-chloro-4-fluoro-1-methylcyclohexa-1,3-diene

2-chloro-4-fluoro-1-methylcyclohexa-1,3-diene (PubChem CID 54377644) has the molecular formula C7H8ClF and a molecular weight of 146.59 g/mol. Its IUPAC name is 2-chloro-4-fluoro-1-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-chloro-4-fluoro-1-methylcyclohexa-1,3-diene
PubChem CID54377644
Molecular FormulaC7H8ClF
Molecular Weight146.59 g/mol
Exact Mass146.03
IUPAC Name2-chloro-4-fluoro-1-methylcyclohexa-1,3-diene
SMILESCC1=C(Cl)C=C(F)CC1
InChIInChI=1S/C7H8ClF/c1-5-2-3-6(9)4-7(5)8/h4H,2-3H2,1H3
InChIKeyVQTFFNMZSXGMQC-UHFFFAOYSA-N
XLogP3.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.59
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 2-chloro-4-fluoro-1-methylcyclohexa-1,3-diene with MolForge

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

Launch Full Analysis

Related Compounds

1-Chloro-5-fluoro-2-methylcyclohexa-1,3-diene
CID 17994374
1-Fluoro-4-methylcyclohexa-1,3-diene
CID 18695882
1-Chloro-3-fluoro-2-methylcyclohexa-1,3-diene
CID 19097573
5-Fluoro-1-methylcyclohexa-1,3-diene
CID 20469230
2-Fluoro-3-methylcyclohexa-1,3-diene
CID 21248419
3-Fluoro-1-methylcyclohexa-1,3-diene
CID 21656131
2-Chloro-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 21837064
1-Fluoro-3-methylcyclohexa-1,3-diene
CID 22096560
2-Fluoro-1,3-dimethylcyclohexa-1,3-diene
CID 23511545
3,5-Difluoro-1-methylcyclohexa-1,3-diene
CID 66635422
4-Chloro-5-fluoro-1-methylcyclohexa-1,3-diene
CID 66792374
1-Fluoro-2,4-dimethylcyclohexa-1,3-diene
CID 68023893

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-1-methylcyclohexa-1,3-diene?
The IUPAC name of 2-chloro-4-fluoro-1-methylcyclohexa-1,3-diene (CID 54377644) is 2-chloro-4-fluoro-1-methylcyclohexa-1,3-diene.
What is the SMILES notation for 2-chloro-4-fluoro-1-methylcyclohexa-1,3-diene?
The canonical SMILES for 2-chloro-4-fluoro-1-methylcyclohexa-1,3-diene is CC1=C(Cl)C=C(F)CC1.
What is the InChIKey of 2-chloro-4-fluoro-1-methylcyclohexa-1,3-diene?
The InChIKey is VQTFFNMZSXGMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClF/c1-5-2-3-6(9)4-7(5)8/h4H,2-3H2,1H3.
What are the key properties of 2-chloro-4-fluoro-1-methylcyclohexa-1,3-diene?
2-chloro-4-fluoro-1-methylcyclohexa-1,3-diene has a molecular weight of 146.59 g/mol, XLogP of 3.15, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-1-methylcyclohexa-1,3-diene is sourced from PubChem (CID 54377644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).