2,4-dimethyl-1-(trifluoromethyl)cyclohexene

C9H13F3 — CID 89168195

IUPAC2,4-dimethyl-1-(trifluoromethyl)cyclohexene
SMILESCC1=C(C(F)(F)F)CCC(C)C1
InChIInChI=1S/C9H13F3/c1-6-3-4-8(7(2)5-6)9(10,11)12/h6H,3-5H2,1-2H3
InChIKeyDDPUYPVVYKUZCQ-UHFFFAOYSA-N
MW178.20 g/mol
LogP3.69
Rot. Bonds

About 2,4-dimethyl-1-(trifluoromethyl)cyclohexene

2,4-dimethyl-1-(trifluoromethyl)cyclohexene (PubChem CID 89168195) has the molecular formula C9H13F3 and a molecular weight of 178.20 g/mol. Its IUPAC name is 2,4-dimethyl-1-(trifluoromethyl)cyclohexene.

Molecular Properties

Compound Name2,4-dimethyl-1-(trifluoromethyl)cyclohexene
PubChem CID89168195
Molecular FormulaC9H13F3
Molecular Weight178.20 g/mol
Exact Mass178.10
IUPAC Name2,4-dimethyl-1-(trifluoromethyl)cyclohexene
SMILESCC1=C(C(F)(F)F)CCC(C)C1
InChIInChI=1S/C9H13F3/c1-6-3-4-8(7(2)5-6)9(10,11)12/h6H,3-5H2,1-2H3
InChIKeyDDPUYPVVYKUZCQ-UHFFFAOYSA-N
XLogP3.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.20
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-1-(trifluoromethyl)cyclohexene?
The IUPAC name of 2,4-dimethyl-1-(trifluoromethyl)cyclohexene (CID 89168195) is 2,4-dimethyl-1-(trifluoromethyl)cyclohexene.
What is the SMILES notation for 2,4-dimethyl-1-(trifluoromethyl)cyclohexene?
The canonical SMILES for 2,4-dimethyl-1-(trifluoromethyl)cyclohexene is CC1=C(C(F)(F)F)CCC(C)C1.
What is the InChIKey of 2,4-dimethyl-1-(trifluoromethyl)cyclohexene?
The InChIKey is DDPUYPVVYKUZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3/c1-6-3-4-8(7(2)5-6)9(10,11)12/h6H,3-5H2,1-2H3.
What are the key properties of 2,4-dimethyl-1-(trifluoromethyl)cyclohexene?
2,4-dimethyl-1-(trifluoromethyl)cyclohexene has a molecular weight of 178.20 g/mol, XLogP of 3.69, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1-(trifluoromethyl)cyclohexene is sourced from PubChem (CID 89168195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).