1-ethynyl-4-(trifluoromethyl)cyclohexene

C9H9F3 — CID 171649901

IUPAC1-ethynyl-4-(trifluoromethyl)cyclohexene
SMILESC#CC1=CCC(C(F)(F)F)CC1
InChIInChI=1S/C9H9F3/c1-2-7-3-5-8(6-4-7)9(10,11)12/h1,3,8H,4-6H2
InChIKeyBYZPVDRODNNEBO-UHFFFAOYSA-N
MW174.16 g/mol
LogP2.91
Rot. Bonds

About 1-ethynyl-4-(trifluoromethyl)cyclohexene

1-ethynyl-4-(trifluoromethyl)cyclohexene (PubChem CID 171649901) has the molecular formula C9H9F3 and a molecular weight of 174.16 g/mol. Its IUPAC name is 1-ethynyl-4-(trifluoromethyl)cyclohexene.

Molecular Properties

Compound Name1-ethynyl-4-(trifluoromethyl)cyclohexene
PubChem CID171649901
Molecular FormulaC9H9F3
Molecular Weight174.16 g/mol
Exact Mass174.07
IUPAC Name1-ethynyl-4-(trifluoromethyl)cyclohexene
SMILESC#CC1=CCC(C(F)(F)F)CC1
InChIInChI=1S/C9H9F3/c1-2-7-3-5-8(6-4-7)9(10,11)12/h1,3,8H,4-6H2
InChIKeyBYZPVDRODNNEBO-UHFFFAOYSA-N
XLogP2.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-ethynyl-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-ethynyl-4-(trifluoromethyl)cyclohexene?
The IUPAC name of 1-ethynyl-4-(trifluoromethyl)cyclohexene (CID 171649901) is 1-ethynyl-4-(trifluoromethyl)cyclohexene.
What is the SMILES notation for 1-ethynyl-4-(trifluoromethyl)cyclohexene?
The canonical SMILES for 1-ethynyl-4-(trifluoromethyl)cyclohexene is C#CC1=CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-ethynyl-4-(trifluoromethyl)cyclohexene?
The InChIKey is BYZPVDRODNNEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3/c1-2-7-3-5-8(6-4-7)9(10,11)12/h1,3,8H,4-6H2.
What are the key properties of 1-ethynyl-4-(trifluoromethyl)cyclohexene?
1-ethynyl-4-(trifluoromethyl)cyclohexene has a molecular weight of 174.16 g/mol, XLogP of 2.91, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-4-(trifluoromethyl)cyclohexene is sourced from PubChem (CID 171649901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).