5-chloro-2-fluoro-5-methylcyclohexa-1,3-diene

C7H8ClF — CID 69033093

IUPAC5-chloro-2-fluoro-5-methylcyclohexa-1,3-diene
SMILESCC1(Cl)C=CC(F)=CC1
InChIInChI=1S/C7H8ClF/c1-7(8)4-2-6(9)3-5-7/h2-4H,5H2,1H3
InChIKeyVBJBTARVCLXJTF-UHFFFAOYSA-N
MW146.59 g/mol
LogP2.80
Rot. Bonds

About 5-chloro-2-fluoro-5-methylcyclohexa-1,3-diene

5-chloro-2-fluoro-5-methylcyclohexa-1,3-diene (PubChem CID 69033093) has the molecular formula C7H8ClF and a molecular weight of 146.59 g/mol. Its IUPAC name is 5-chloro-2-fluoro-5-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-chloro-2-fluoro-5-methylcyclohexa-1,3-diene
PubChem CID69033093
Molecular FormulaC7H8ClF
Molecular Weight146.59 g/mol
Exact Mass146.03
IUPAC Name5-chloro-2-fluoro-5-methylcyclohexa-1,3-diene
SMILESCC1(Cl)C=CC(F)=CC1
InChIInChI=1S/C7H8ClF/c1-7(8)4-2-6(9)3-5-7/h2-4H,5H2,1H3
InChIKeyVBJBTARVCLXJTF-UHFFFAOYSA-N
XLogP2.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.59
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-5-methylcyclohexa-1,3-diene?
The IUPAC name of 5-chloro-2-fluoro-5-methylcyclohexa-1,3-diene (CID 69033093) is 5-chloro-2-fluoro-5-methylcyclohexa-1,3-diene.
What is the SMILES notation for 5-chloro-2-fluoro-5-methylcyclohexa-1,3-diene?
The canonical SMILES for 5-chloro-2-fluoro-5-methylcyclohexa-1,3-diene is CC1(Cl)C=CC(F)=CC1.
What is the InChIKey of 5-chloro-2-fluoro-5-methylcyclohexa-1,3-diene?
The InChIKey is VBJBTARVCLXJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClF/c1-7(8)4-2-6(9)3-5-7/h2-4H,5H2,1H3.
What are the key properties of 5-chloro-2-fluoro-5-methylcyclohexa-1,3-diene?
5-chloro-2-fluoro-5-methylcyclohexa-1,3-diene has a molecular weight of 146.59 g/mol, XLogP of 2.80, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-5-methylcyclohexa-1,3-diene is sourced from PubChem (CID 69033093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).