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

C7H8ClF — CID 89049594

IUPAC6-chloro-5-fluoro-2-methylcyclohexa-1,3-diene
SMILESCC1=CC(Cl)C(F)C=C1
InChIInChI=1S/C7H8ClF/c1-5-2-3-7(9)6(8)4-5/h2-4,6-7H,1H3
InChIKeyUKHUJAHLUYSOMQ-UHFFFAOYSA-N
MW146.59 g/mol
LogP2.45
Rot. Bonds

About 6-chloro-5-fluoro-2-methylcyclohexa-1,3-diene

6-chloro-5-fluoro-2-methylcyclohexa-1,3-diene (PubChem CID 89049594) has the molecular formula C7H8ClF and a molecular weight of 146.59 g/mol. Its IUPAC name is 6-chloro-5-fluoro-2-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name6-chloro-5-fluoro-2-methylcyclohexa-1,3-diene
PubChem CID89049594
Molecular FormulaC7H8ClF
Molecular Weight146.59 g/mol
Exact Mass146.03
IUPAC Name6-chloro-5-fluoro-2-methylcyclohexa-1,3-diene
SMILESCC1=CC(Cl)C(F)C=C1
InChIInChI=1S/C7H8ClF/c1-5-2-3-7(9)6(8)4-5/h2-4,6-7H,1H3
InChIKeyUKHUJAHLUYSOMQ-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(3E)-6-chloro-2-fluorohexa-1,3-diene
CID 134853874
Methylene chlorobenzene
CID 54066459
p-Chloromethylene styrene
CID 67127404
1-Chloro-5-fluoro-2-methylcyclohexa-1,3-diene
CID 17994374
5-Chloro-1-fluorocyclohexa-1,3-diene
CID 18377253
6-Chloro-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 18457038
1-Chloro-3-fluoro-2-methylcyclohexa-1,3-diene
CID 19097573
5-Chloro-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 22498002
2-Chloro-4-fluoro-1-methylcyclohexa-1,3-diene
CID 54377644
4-Chloro-5-fluoro-1-methylcyclohexa-1,3-diene
CID 66792374
5-Chloro-6-fluoro-1,4-dimethylcyclohexa-1,3-diene
CID 68010480
5-Chloro-3-fluoro-2-propan-2-ylcyclohexa-1,3-diene
CID 68102316

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-fluoro-2-methylcyclohexa-1,3-diene?
The IUPAC name of 6-chloro-5-fluoro-2-methylcyclohexa-1,3-diene (CID 89049594) is 6-chloro-5-fluoro-2-methylcyclohexa-1,3-diene.
What is the SMILES notation for 6-chloro-5-fluoro-2-methylcyclohexa-1,3-diene?
The canonical SMILES for 6-chloro-5-fluoro-2-methylcyclohexa-1,3-diene is CC1=CC(Cl)C(F)C=C1.
What is the InChIKey of 6-chloro-5-fluoro-2-methylcyclohexa-1,3-diene?
The InChIKey is UKHUJAHLUYSOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClF/c1-5-2-3-7(9)6(8)4-5/h2-4,6-7H,1H3.
What are the key properties of 6-chloro-5-fluoro-2-methylcyclohexa-1,3-diene?
6-chloro-5-fluoro-2-methylcyclohexa-1,3-diene has a molecular weight of 146.59 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-fluoro-2-methylcyclohexa-1,3-diene is sourced from PubChem (CID 89049594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).