3-chloro-1,3-difluorocyclohexa-1,4-diene

C6H5ClF2 — CID 18407271

IUPAC3-chloro-1,3-difluorocyclohexa-1,4-diene
SMILESFC1=CC(F)(Cl)C=CC1
InChIInChI=1S/C6H5ClF2/c7-6(9)3-1-2-5(8)4-6/h1,3-4H,2H2
InChIKeyFZWDAGSFJLXVEH-UHFFFAOYSA-N
MW150.56 g/mol
LogP2.70
Rot. Bonds

About 3-chloro-1,3-difluorocyclohexa-1,4-diene

3-chloro-1,3-difluorocyclohexa-1,4-diene (PubChem CID 18407271) has the molecular formula C6H5ClF2 and a molecular weight of 150.56 g/mol. Its IUPAC name is 3-chloro-1,3-difluorocyclohexa-1,4-diene.

Molecular Properties

Compound Name3-chloro-1,3-difluorocyclohexa-1,4-diene
PubChem CID18407271
Molecular FormulaC6H5ClF2
Molecular Weight150.56 g/mol
Exact Mass150.00
IUPAC Name3-chloro-1,3-difluorocyclohexa-1,4-diene
SMILESFC1=CC(F)(Cl)C=CC1
InChIInChI=1S/C6H5ClF2/c7-6(9)3-1-2-5(8)4-6/h1,3-4H,2H2
InChIKeyFZWDAGSFJLXVEH-UHFFFAOYSA-N
XLogP2.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.56
LogP ≤ 52.70
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1,3-difluorocyclohexa-1,4-diene?
The IUPAC name of 3-chloro-1,3-difluorocyclohexa-1,4-diene (CID 18407271) is 3-chloro-1,3-difluorocyclohexa-1,4-diene.
What is the SMILES notation for 3-chloro-1,3-difluorocyclohexa-1,4-diene?
The canonical SMILES for 3-chloro-1,3-difluorocyclohexa-1,4-diene is FC1=CC(F)(Cl)C=CC1.
What is the InChIKey of 3-chloro-1,3-difluorocyclohexa-1,4-diene?
The InChIKey is FZWDAGSFJLXVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClF2/c7-6(9)3-1-2-5(8)4-6/h1,3-4H,2H2.
What are the key properties of 3-chloro-1,3-difluorocyclohexa-1,4-diene?
3-chloro-1,3-difluorocyclohexa-1,4-diene has a molecular weight of 150.56 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,3-difluorocyclohexa-1,4-diene is sourced from PubChem (CID 18407271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).