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

C6H5ClF2 — CID 173199055

IUPAC1-chloro-3,3-difluorocyclohexa-1,4-diene
SMILESFC1(F)C=CCC(Cl)=C1
InChIInChI=1S/C6H5ClF2/c7-5-2-1-3-6(8,9)4-5/h1,3-4H,2H2
InChIKeyFDHXWKSPULQLQB-UHFFFAOYSA-N
MW150.56 g/mol
LogP2.70
Rot. Bonds

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

1-chloro-3,3-difluorocyclohexa-1,4-diene (PubChem CID 173199055) has the molecular formula C6H5ClF2 and a molecular weight of 150.56 g/mol. Its IUPAC name is 1-chloro-3,3-difluorocyclohexa-1,4-diene.

Molecular Properties

Compound Name1-chloro-3,3-difluorocyclohexa-1,4-diene
PubChem CID173199055
Molecular FormulaC6H5ClF2
Molecular Weight150.56 g/mol
Exact Mass150.00
IUPAC Name1-chloro-3,3-difluorocyclohexa-1,4-diene
SMILESFC1(F)C=CCC(Cl)=C1
InChIInChI=1S/C6H5ClF2/c7-5-2-1-3-6(8,9)4-5/h1,3-4H,2H2
InChIKeyFDHXWKSPULQLQB-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3,3-difluorocyclohexa-1,4-diene?
The IUPAC name of 1-chloro-3,3-difluorocyclohexa-1,4-diene (CID 173199055) is 1-chloro-3,3-difluorocyclohexa-1,4-diene.
What is the SMILES notation for 1-chloro-3,3-difluorocyclohexa-1,4-diene?
The canonical SMILES for 1-chloro-3,3-difluorocyclohexa-1,4-diene is FC1(F)C=CCC(Cl)=C1.
What is the InChIKey of 1-chloro-3,3-difluorocyclohexa-1,4-diene?
The InChIKey is FDHXWKSPULQLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClF2/c7-5-2-1-3-6(8,9)4-5/h1,3-4H,2H2.
What are the key properties of 1-chloro-3,3-difluorocyclohexa-1,4-diene?
1-chloro-3,3-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 1-chloro-3,3-difluorocyclohexa-1,4-diene is sourced from PubChem (CID 173199055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).