4-chloro-4,5,5-trifluoro-3-methylcyclohexene

C7H8ClF3 — CID 19593685

IUPAC4-chloro-4,5,5-trifluoro-3-methylcyclohexene
SMILESCC1C=CCC(F)(F)C1(F)Cl
InChIInChI=1S/C7H8ClF3/c1-5-3-2-4-6(9,10)7(5,8)11/h2-3,5H,4H2,1H3
InChIKeyKJTMUKCWKKBFLW-UHFFFAOYSA-N
MW184.59 g/mol
LogP3.12
Rot. Bonds

About 4-chloro-4,5,5-trifluoro-3-methylcyclohexene

4-chloro-4,5,5-trifluoro-3-methylcyclohexene (PubChem CID 19593685) has the molecular formula C7H8ClF3 and a molecular weight of 184.59 g/mol. Its IUPAC name is 4-chloro-4,5,5-trifluoro-3-methylcyclohexene.

Molecular Properties

Compound Name4-chloro-4,5,5-trifluoro-3-methylcyclohexene
PubChem CID19593685
Molecular FormulaC7H8ClF3
Molecular Weight184.59 g/mol
Exact Mass184.03
IUPAC Name4-chloro-4,5,5-trifluoro-3-methylcyclohexene
SMILESCC1C=CCC(F)(F)C1(F)Cl
InChIInChI=1S/C7H8ClF3/c1-5-3-2-4-6(9,10)7(5,8)11/h2-3,5H,4H2,1H3
InChIKeyKJTMUKCWKKBFLW-UHFFFAOYSA-N
XLogP3.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.59
LogP ≤ 53.12
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 4-chloro-4,5,5-trifluoro-3-methylcyclohexene?
The IUPAC name of 4-chloro-4,5,5-trifluoro-3-methylcyclohexene (CID 19593685) is 4-chloro-4,5,5-trifluoro-3-methylcyclohexene.
What is the SMILES notation for 4-chloro-4,5,5-trifluoro-3-methylcyclohexene?
The canonical SMILES for 4-chloro-4,5,5-trifluoro-3-methylcyclohexene is CC1C=CCC(F)(F)C1(F)Cl.
What is the InChIKey of 4-chloro-4,5,5-trifluoro-3-methylcyclohexene?
The InChIKey is KJTMUKCWKKBFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClF3/c1-5-3-2-4-6(9,10)7(5,8)11/h2-3,5H,4H2,1H3.
What are the key properties of 4-chloro-4,5,5-trifluoro-3-methylcyclohexene?
4-chloro-4,5,5-trifluoro-3-methylcyclohexene has a molecular weight of 184.59 g/mol, XLogP of 3.12, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4,5,5-trifluoro-3-methylcyclohexene is sourced from PubChem (CID 19593685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).