1-chloro-5-fluoro-4-methylcyclohexa-1,3-diene

C7H8ClF — CID 89136342

IUPAC1-chloro-5-fluoro-4-methylcyclohexa-1,3-diene
SMILESCC1=CC=C(Cl)CC1F
InChIInChI=1S/C7H8ClF/c1-5-2-3-6(8)4-7(5)9/h2-3,7H,4H2,1H3
InChIKeyNNXWZVPKVZKCEW-UHFFFAOYSA-N
MW146.59 g/mol
LogP2.80
Rot. Bonds

About 1-chloro-5-fluoro-4-methylcyclohexa-1,3-diene

1-chloro-5-fluoro-4-methylcyclohexa-1,3-diene (PubChem CID 89136342) has the molecular formula C7H8ClF and a molecular weight of 146.59 g/mol. Its IUPAC name is 1-chloro-5-fluoro-4-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-chloro-5-fluoro-4-methylcyclohexa-1,3-diene
PubChem CID89136342
Molecular FormulaC7H8ClF
Molecular Weight146.59 g/mol
Exact Mass146.03
IUPAC Name1-chloro-5-fluoro-4-methylcyclohexa-1,3-diene
SMILESCC1=CC=C(Cl)CC1F
InChIInChI=1S/C7H8ClF/c1-5-2-3-6(8)4-7(5)9/h2-3,7H,4H2,1H3
InChIKeyNNXWZVPKVZKCEW-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-chloro-5-fluoro-4-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

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-fluoro-4-methylcyclohexa-1,3-diene?
The IUPAC name of 1-chloro-5-fluoro-4-methylcyclohexa-1,3-diene (CID 89136342) is 1-chloro-5-fluoro-4-methylcyclohexa-1,3-diene.
What is the SMILES notation for 1-chloro-5-fluoro-4-methylcyclohexa-1,3-diene?
The canonical SMILES for 1-chloro-5-fluoro-4-methylcyclohexa-1,3-diene is CC1=CC=C(Cl)CC1F.
What is the InChIKey of 1-chloro-5-fluoro-4-methylcyclohexa-1,3-diene?
The InChIKey is NNXWZVPKVZKCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClF/c1-5-2-3-6(8)4-7(5)9/h2-3,7H,4H2,1H3.
What are the key properties of 1-chloro-5-fluoro-4-methylcyclohexa-1,3-diene?
1-chloro-5-fluoro-4-methylcyclohexa-1,3-diene has a molecular weight of 146.59 g/mol, XLogP of 2.80, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-fluoro-4-methylcyclohexa-1,3-diene is sourced from PubChem (CID 89136342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).