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

C7H8ClF — CID 70365102

IUPAC5-chloro-5-fluoro-6-methylcyclohexa-1,3-diene
SMILESCC1C=CC=CC1(F)Cl
InChIInChI=1S/C7H8ClF/c1-6-4-2-3-5-7(6,8)9/h2-6H,1H3
InChIKeyPSPMPZGXMSPJFQ-UHFFFAOYSA-N
MW146.59 g/mol
LogP2.65
Rot. Bonds

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

5-chloro-5-fluoro-6-methylcyclohexa-1,3-diene (PubChem CID 70365102) has the molecular formula C7H8ClF and a molecular weight of 146.59 g/mol. Its IUPAC name is 5-chloro-5-fluoro-6-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-chloro-5-fluoro-6-methylcyclohexa-1,3-diene
PubChem CID70365102
Molecular FormulaC7H8ClF
Molecular Weight146.59 g/mol
Exact Mass146.03
IUPAC Name5-chloro-5-fluoro-6-methylcyclohexa-1,3-diene
SMILESCC1C=CC=CC1(F)Cl
InChIInChI=1S/C7H8ClF/c1-6-4-2-3-5-7(6,8)9/h2-6H,1H3
InChIKeyPSPMPZGXMSPJFQ-UHFFFAOYSA-N
XLogP2.65
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 ≤ 52.65
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-5-fluoro-6-methylcyclohexa-1,3-diene?
The IUPAC name of 5-chloro-5-fluoro-6-methylcyclohexa-1,3-diene (CID 70365102) is 5-chloro-5-fluoro-6-methylcyclohexa-1,3-diene.
What is the SMILES notation for 5-chloro-5-fluoro-6-methylcyclohexa-1,3-diene?
The canonical SMILES for 5-chloro-5-fluoro-6-methylcyclohexa-1,3-diene is CC1C=CC=CC1(F)Cl.
What is the InChIKey of 5-chloro-5-fluoro-6-methylcyclohexa-1,3-diene?
The InChIKey is PSPMPZGXMSPJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClF/c1-6-4-2-3-5-7(6,8)9/h2-6H,1H3.
What are the key properties of 5-chloro-5-fluoro-6-methylcyclohexa-1,3-diene?
5-chloro-5-fluoro-6-methylcyclohexa-1,3-diene has a molecular weight of 146.59 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-5-fluoro-6-methylcyclohexa-1,3-diene is sourced from PubChem (CID 70365102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).