6-chloro-5-fluoro-1,3,4-trimethylcyclohexene

C9H14ClF — CID 166669048

IUPAC6-chloro-5-fluoro-1,3,4-trimethylcyclohexene
SMILESCC1=CC(C)C(C)C(F)C1Cl
InChIInChI=1S/C9H14ClF/c1-5-4-6(2)8(10)9(11)7(5)3/h4-5,7-9H,1-3H3
InChIKeyNVUAYBTXQLJBAL-UHFFFAOYSA-N
MW176.66 g/mol
LogP3.16
Rot. Bonds

About 6-chloro-5-fluoro-1,3,4-trimethylcyclohexene

6-chloro-5-fluoro-1,3,4-trimethylcyclohexene (PubChem CID 166669048) has the molecular formula C9H14ClF and a molecular weight of 176.66 g/mol. Its IUPAC name is 6-chloro-5-fluoro-1,3,4-trimethylcyclohexene.

Molecular Properties

Compound Name6-chloro-5-fluoro-1,3,4-trimethylcyclohexene
PubChem CID166669048
Molecular FormulaC9H14ClF
Molecular Weight176.66 g/mol
Exact Mass176.08
IUPAC Name6-chloro-5-fluoro-1,3,4-trimethylcyclohexene
SMILESCC1=CC(C)C(C)C(F)C1Cl
InChIInChI=1S/C9H14ClF/c1-5-4-6(2)8(10)9(11)7(5)3/h4-5,7-9H,1-3H3
InChIKeyNVUAYBTXQLJBAL-UHFFFAOYSA-N
XLogP3.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.66
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-fluoro-1,3,4-trimethylcyclohexene?
The IUPAC name of 6-chloro-5-fluoro-1,3,4-trimethylcyclohexene (CID 166669048) is 6-chloro-5-fluoro-1,3,4-trimethylcyclohexene.
What is the SMILES notation for 6-chloro-5-fluoro-1,3,4-trimethylcyclohexene?
The canonical SMILES for 6-chloro-5-fluoro-1,3,4-trimethylcyclohexene is CC1=CC(C)C(C)C(F)C1Cl.
What is the InChIKey of 6-chloro-5-fluoro-1,3,4-trimethylcyclohexene?
The InChIKey is NVUAYBTXQLJBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClF/c1-5-4-6(2)8(10)9(11)7(5)3/h4-5,7-9H,1-3H3.
What are the key properties of 6-chloro-5-fluoro-1,3,4-trimethylcyclohexene?
6-chloro-5-fluoro-1,3,4-trimethylcyclohexene has a molecular weight of 176.66 g/mol, XLogP of 3.16, 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-1,3,4-trimethylcyclohexene is sourced from PubChem (CID 166669048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).