5-chloro-6-(3,3-difluorocyclopropen-1-yl)cyclohexa-1,3-diene

C9H7ClF2 — CID 175746942

IUPAC5-chloro-6-(3,3-difluorocyclopropen-1-yl)cyclohexa-1,3-diene
SMILESFC1(F)C=C1C1C=CC=CC1Cl
InChIInChI=1S/C9H7ClF2/c10-8-4-2-1-3-6(8)7-5-9(7,11)12/h1-6,8H
InChIKeyZZGWDQIZVRPWFG-UHFFFAOYSA-N
MW188.60 g/mol
LogP2.91
Rot. Bonds1

About 5-chloro-6-(3,3-difluorocyclopropen-1-yl)cyclohexa-1,3-diene

5-chloro-6-(3,3-difluorocyclopropen-1-yl)cyclohexa-1,3-diene (PubChem CID 175746942) has the molecular formula C9H7ClF2 and a molecular weight of 188.60 g/mol. Its IUPAC name is 5-chloro-6-(3,3-difluorocyclopropen-1-yl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-chloro-6-(3,3-difluorocyclopropen-1-yl)cyclohexa-1,3-diene
PubChem CID175746942
Molecular FormulaC9H7ClF2
Molecular Weight188.60 g/mol
Exact Mass188.02
IUPAC Name5-chloro-6-(3,3-difluorocyclopropen-1-yl)cyclohexa-1,3-diene
SMILESFC1(F)C=C1C1C=CC=CC1Cl
InChIInChI=1S/C9H7ClF2/c10-8-4-2-1-3-6(8)7-5-9(7,11)12/h1-6,8H
InChIKeyZZGWDQIZVRPWFG-UHFFFAOYSA-N
XLogP2.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.60
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5-chloro-6-(3,3-difluorocyclopropen-1-yl)cyclohexa-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 5-chloro-6-(3,3-difluorocyclopropen-1-yl)cyclohexa-1,3-diene?
The IUPAC name of 5-chloro-6-(3,3-difluorocyclopropen-1-yl)cyclohexa-1,3-diene (CID 175746942) is 5-chloro-6-(3,3-difluorocyclopropen-1-yl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-chloro-6-(3,3-difluorocyclopropen-1-yl)cyclohexa-1,3-diene?
The canonical SMILES for 5-chloro-6-(3,3-difluorocyclopropen-1-yl)cyclohexa-1,3-diene is FC1(F)C=C1C1C=CC=CC1Cl.
What is the InChIKey of 5-chloro-6-(3,3-difluorocyclopropen-1-yl)cyclohexa-1,3-diene?
The InChIKey is ZZGWDQIZVRPWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2/c10-8-4-2-1-3-6(8)7-5-9(7,11)12/h1-6,8H.
What are the key properties of 5-chloro-6-(3,3-difluorocyclopropen-1-yl)cyclohexa-1,3-diene?
5-chloro-6-(3,3-difluorocyclopropen-1-yl)cyclohexa-1,3-diene has a molecular weight of 188.60 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(3,3-difluorocyclopropen-1-yl)cyclohexa-1,3-diene is sourced from PubChem (CID 175746942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).