1-ethyl-4-(trifluoromethyl)cyclohexene

C9H13F3 — CID 118019641

IUPAC1-ethyl-4-(trifluoromethyl)cyclohexene
SMILESCCC1=CCC(C(F)(F)F)CC1
InChIInChI=1S/C9H13F3/c1-2-7-3-5-8(6-4-7)9(10,11)12/h3,8H,2,4-6H2,1H3
InChIKeyIKSYFPMSWBWKRH-UHFFFAOYSA-N
MW178.20 g/mol
LogP3.69
Rot. Bonds1

About 1-ethyl-4-(trifluoromethyl)cyclohexene

1-ethyl-4-(trifluoromethyl)cyclohexene (PubChem CID 118019641) has the molecular formula C9H13F3 and a molecular weight of 178.20 g/mol. Its IUPAC name is 1-ethyl-4-(trifluoromethyl)cyclohexene.

Molecular Properties

Compound Name1-ethyl-4-(trifluoromethyl)cyclohexene
PubChem CID118019641
Molecular FormulaC9H13F3
Molecular Weight178.20 g/mol
Exact Mass178.10
IUPAC Name1-ethyl-4-(trifluoromethyl)cyclohexene
SMILESCCC1=CCC(C(F)(F)F)CC1
InChIInChI=1S/C9H13F3/c1-2-7-3-5-8(6-4-7)9(10,11)12/h3,8H,2,4-6H2,1H3
InChIKeyIKSYFPMSWBWKRH-UHFFFAOYSA-N
XLogP3.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
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'}

Analyze 1-ethyl-4-(trifluoromethyl)cyclohexene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(trifluoromethyl)cyclohexene?
The IUPAC name of 1-ethyl-4-(trifluoromethyl)cyclohexene (CID 118019641) is 1-ethyl-4-(trifluoromethyl)cyclohexene.
What is the SMILES notation for 1-ethyl-4-(trifluoromethyl)cyclohexene?
The canonical SMILES for 1-ethyl-4-(trifluoromethyl)cyclohexene is CCC1=CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-ethyl-4-(trifluoromethyl)cyclohexene?
The InChIKey is IKSYFPMSWBWKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3/c1-2-7-3-5-8(6-4-7)9(10,11)12/h3,8H,2,4-6H2,1H3.
What are the key properties of 1-ethyl-4-(trifluoromethyl)cyclohexene?
1-ethyl-4-(trifluoromethyl)cyclohexene has a molecular weight of 178.20 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(trifluoromethyl)cyclohexene is sourced from PubChem (CID 118019641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).