6-chloro-3-fluoro-1-propan-2-ylcyclohexa-1,3-diene

C9H12ClF — CID 70355974

IUPAC6-chloro-3-fluoro-1-propan-2-ylcyclohexa-1,3-diene
SMILESCC(C)C1=CC(F)=CCC1Cl
InChIInChI=1S/C9H12ClF/c1-6(2)8-5-7(11)3-4-9(8)10/h3,5-6,9H,4H2,1-2H3
InChIKeyIOYYQZILBBCURY-UHFFFAOYSA-N
MW174.65 g/mol
LogP3.43
Rot. Bonds1

About 6-chloro-3-fluoro-1-propan-2-ylcyclohexa-1,3-diene

6-chloro-3-fluoro-1-propan-2-ylcyclohexa-1,3-diene (PubChem CID 70355974) has the molecular formula C9H12ClF and a molecular weight of 174.65 g/mol. Its IUPAC name is 6-chloro-3-fluoro-1-propan-2-ylcyclohexa-1,3-diene.

Molecular Properties

Compound Name6-chloro-3-fluoro-1-propan-2-ylcyclohexa-1,3-diene
PubChem CID70355974
Molecular FormulaC9H12ClF
Molecular Weight174.65 g/mol
Exact Mass174.06
IUPAC Name6-chloro-3-fluoro-1-propan-2-ylcyclohexa-1,3-diene
SMILESCC(C)C1=CC(F)=CCC1Cl
InChIInChI=1S/C9H12ClF/c1-6(2)8-5-7(11)3-4-9(8)10/h3,5-6,9H,4H2,1-2H3
InChIKeyIOYYQZILBBCURY-UHFFFAOYSA-N
XLogP3.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.65
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 6-chloro-3-fluoro-1-propan-2-ylcyclohexa-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-(Chloromethyl)-4-prop-1-en-2-ylcyclohexene
CID 11105804
5-Chloro-6-ethyl-1-fluorocyclohexa-1,3-diene
CID 20777183
6-Chloro-2-fluoro-5-propylcyclohexa-1,3-diene
CID 66612589
5-Chloro-6-fluoro-1,4-dimethylcyclohexa-1,3-diene
CID 68010480
5-Chloro-3-fluoro-2-propan-2-ylcyclohexa-1,3-diene
CID 68102316
4-Chloro-5-fluoro-1,5-dimethylcyclohexa-1,3-diene
CID 68396100
5-Chloro-1-fluoro-4-methylcyclohexa-1,3-diene
CID 89003712
1-Chloro-5-ethyl-3-fluorocyclohexene
CID 89017361
6-Chloro-1-ethyl-3-(trifluoromethyl)cyclohexa-1,3-diene
CID 89053817
6-Chloro-1-fluoro-3-methylcyclohexene
CID 89143029
2-chloro-1-[(1S)-1-fluoroethyl]-4,6-dimethylcyclohexa-1,3-diene
CID 89168213
(6R)-2,6-dichloro-5-ethyl-1-fluorocyclohexa-1,3-diene
CID 89189799

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-fluoro-1-propan-2-ylcyclohexa-1,3-diene?
The IUPAC name of 6-chloro-3-fluoro-1-propan-2-ylcyclohexa-1,3-diene (CID 70355974) is 6-chloro-3-fluoro-1-propan-2-ylcyclohexa-1,3-diene.
What is the SMILES notation for 6-chloro-3-fluoro-1-propan-2-ylcyclohexa-1,3-diene?
The canonical SMILES for 6-chloro-3-fluoro-1-propan-2-ylcyclohexa-1,3-diene is CC(C)C1=CC(F)=CCC1Cl.
What is the InChIKey of 6-chloro-3-fluoro-1-propan-2-ylcyclohexa-1,3-diene?
The InChIKey is IOYYQZILBBCURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClF/c1-6(2)8-5-7(11)3-4-9(8)10/h3,5-6,9H,4H2,1-2H3.
What are the key properties of 6-chloro-3-fluoro-1-propan-2-ylcyclohexa-1,3-diene?
6-chloro-3-fluoro-1-propan-2-ylcyclohexa-1,3-diene has a molecular weight of 174.65 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-fluoro-1-propan-2-ylcyclohexa-1,3-diene is sourced from PubChem (CID 70355974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).