(5S)-1-chloro-4-fluoro-5-methylcyclohexa-1,3-diene

C7H8ClF — CID 70326523

IUPAC(5S)-1-chloro-4-fluoro-5-methylcyclohexa-1,3-diene
SMILESC[C@H]1CC(Cl)=CC=C1F
InChIInChI=1S/C7H8ClF/c1-5-4-6(8)2-3-7(5)9/h2-3,5H,4H2,1H3/t5-/m0/s1
InChIKeyYOHJBJDAQKAMQR-YFKPBYRVSA-N
MW146.59 g/mol
LogP3.00
Rot. Bonds

About (5S)-1-chloro-4-fluoro-5-methylcyclohexa-1,3-diene

(5S)-1-chloro-4-fluoro-5-methylcyclohexa-1,3-diene (PubChem CID 70326523) has the molecular formula C7H8ClF and a molecular weight of 146.59 g/mol. Its IUPAC name is (5S)-1-chloro-4-fluoro-5-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name(5S)-1-chloro-4-fluoro-5-methylcyclohexa-1,3-diene
PubChem CID70326523
Molecular FormulaC7H8ClF
Molecular Weight146.59 g/mol
Exact Mass146.03
IUPAC Name(5S)-1-chloro-4-fluoro-5-methylcyclohexa-1,3-diene
SMILESC[C@H]1CC(Cl)=CC=C1F
InChIInChI=1S/C7H8ClF/c1-5-4-6(8)2-3-7(5)9/h2-3,5H,4H2,1H3/t5-/m0/s1
InChIKeyYOHJBJDAQKAMQR-YFKPBYRVSA-N
XLogP3.00
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 ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (5S)-1-chloro-4-fluoro-5-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 (5S)-1-chloro-4-fluoro-5-methylcyclohexa-1,3-diene?
The IUPAC name of (5S)-1-chloro-4-fluoro-5-methylcyclohexa-1,3-diene (CID 70326523) is (5S)-1-chloro-4-fluoro-5-methylcyclohexa-1,3-diene.
What is the SMILES notation for (5S)-1-chloro-4-fluoro-5-methylcyclohexa-1,3-diene?
The canonical SMILES for (5S)-1-chloro-4-fluoro-5-methylcyclohexa-1,3-diene is C[C@H]1CC(Cl)=CC=C1F.
What is the InChIKey of (5S)-1-chloro-4-fluoro-5-methylcyclohexa-1,3-diene?
The InChIKey is YOHJBJDAQKAMQR-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H8ClF/c1-5-4-6(8)2-3-7(5)9/h2-3,5H,4H2,1H3/t5-/m0/s1.
What are the key properties of (5S)-1-chloro-4-fluoro-5-methylcyclohexa-1,3-diene?
(5S)-1-chloro-4-fluoro-5-methylcyclohexa-1,3-diene has a molecular weight of 146.59 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-chloro-4-fluoro-5-methylcyclohexa-1,3-diene is sourced from PubChem (CID 70326523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).