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

C7H8ClF — CID 89311761

IUPAC5-chloro-2-fluoro-1-methylcyclohexa-1,3-diene
SMILESCC1=C(F)C=CC(Cl)C1
InChIInChI=1S/C7H8ClF/c1-5-4-6(8)2-3-7(5)9/h2-3,6H,4H2,1H3
InChIKeyVVDQECDJVAXVHR-UHFFFAOYSA-N
MW146.59 g/mol
LogP2.80
Rot. Bonds

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

5-chloro-2-fluoro-1-methylcyclohexa-1,3-diene (PubChem CID 89311761) has the molecular formula C7H8ClF and a molecular weight of 146.59 g/mol. Its IUPAC name is 5-chloro-2-fluoro-1-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-chloro-2-fluoro-1-methylcyclohexa-1,3-diene
PubChem CID89311761
Molecular FormulaC7H8ClF
Molecular Weight146.59 g/mol
Exact Mass146.03
IUPAC Name5-chloro-2-fluoro-1-methylcyclohexa-1,3-diene
SMILESCC1=C(F)C=CC(Cl)C1
InChIInChI=1S/C7H8ClF/c1-5-4-6(8)2-3-7(5)9/h2-3,6H,4H2,1H3
InChIKeyVVDQECDJVAXVHR-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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Related Compounds

1-Chloro-5-fluoro-2-methylcyclohexa-1,3-diene
CID 17994374
1-Chloro-3-fluoro-2-methylcyclohexa-1,3-diene
CID 19097573
5-Chloro-6-ethyl-1-fluorocyclohexa-1,3-diene
CID 20777183
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
6-Chloro-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 69024764
2-Chloro-1-fluoro-4-methylcyclohexa-1,3-diene
CID 69945738
6-Chloro-3-fluoro-1-propan-2-ylcyclohexa-1,3-diene
CID 70355974
1-(2-Chloro-ethyl)-4-fluorophenyl hydrochloride
CID 86673105
(2Z,4E)-5-(chloromethyl)-6-fluorohepta-2,4-diene
CID 88262685
(3Z,5E)-7-chloro-4-ethyl-6-fluorohepta-1,3,5-triene
CID 88967187

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-1-methylcyclohexa-1,3-diene?
The IUPAC name of 5-chloro-2-fluoro-1-methylcyclohexa-1,3-diene (CID 89311761) is 5-chloro-2-fluoro-1-methylcyclohexa-1,3-diene.
What is the SMILES notation for 5-chloro-2-fluoro-1-methylcyclohexa-1,3-diene?
The canonical SMILES for 5-chloro-2-fluoro-1-methylcyclohexa-1,3-diene is CC1=C(F)C=CC(Cl)C1.
What is the InChIKey of 5-chloro-2-fluoro-1-methylcyclohexa-1,3-diene?
The InChIKey is VVDQECDJVAXVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClF/c1-5-4-6(8)2-3-7(5)9/h2-3,6H,4H2,1H3.
What are the key properties of 5-chloro-2-fluoro-1-methylcyclohexa-1,3-diene?
5-chloro-2-fluoro-1-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-1-methylcyclohexa-1,3-diene is sourced from PubChem (CID 89311761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).