1-chloro-3-fluorocyclohexa-1,4-diene

C6H6ClF — CID 57073707

IUPAC1-chloro-3-fluorocyclohexa-1,4-diene
SMILESFC1C=CCC(Cl)=C1
InChIInChI=1S/C6H6ClF/c7-5-2-1-3-6(8)4-5/h1,3-4,6H,2H2
InChIKeyBOISOLPQRZYWFS-UHFFFAOYSA-N
MW132.56 g/mol
LogP2.41
Rot. Bonds

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

1-chloro-3-fluorocyclohexa-1,4-diene (PubChem CID 57073707) has the molecular formula C6H6ClF and a molecular weight of 132.56 g/mol. Its IUPAC name is 1-chloro-3-fluorocyclohexa-1,4-diene.

Molecular Properties

Compound Name1-chloro-3-fluorocyclohexa-1,4-diene
PubChem CID57073707
Molecular FormulaC6H6ClF
Molecular Weight132.56 g/mol
Exact Mass132.01
IUPAC Name1-chloro-3-fluorocyclohexa-1,4-diene
SMILESFC1C=CCC(Cl)=C1
InChIInChI=1S/C6H6ClF/c7-5-2-1-3-6(8)4-5/h1,3-4,6H,2H2
InChIKeyBOISOLPQRZYWFS-UHFFFAOYSA-N
XLogP2.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.56
LogP ≤ 52.41
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-fluorocyclohexa-1,4-diene?
The IUPAC name of 1-chloro-3-fluorocyclohexa-1,4-diene (CID 57073707) is 1-chloro-3-fluorocyclohexa-1,4-diene.
What is the SMILES notation for 1-chloro-3-fluorocyclohexa-1,4-diene?
The canonical SMILES for 1-chloro-3-fluorocyclohexa-1,4-diene is FC1C=CCC(Cl)=C1.
What is the InChIKey of 1-chloro-3-fluorocyclohexa-1,4-diene?
The InChIKey is BOISOLPQRZYWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClF/c7-5-2-1-3-6(8)4-5/h1,3-4,6H,2H2.
What are the key properties of 1-chloro-3-fluorocyclohexa-1,4-diene?
1-chloro-3-fluorocyclohexa-1,4-diene has a molecular weight of 132.56 g/mol, XLogP of 2.41, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-fluorocyclohexa-1,4-diene is sourced from PubChem (CID 57073707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).