3-butyl-2-(2-phenylethynyl)-2-(trifluoromethyl)oxirane

C15H15F3O — CID 139927480

IUPAC3-butyl-2-(2-phenylethynyl)-2-(trifluoromethyl)oxirane
SMILESCCCCC1OC1(C#Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C15H15F3O/c1-2-3-9-13-14(19-13,15(16,17)18)11-10-12-7-5-4-6-8-12/h4-8,13H,2-3,9H2,1H3
InChIKeyGNBTXADPIWOQKT-UHFFFAOYSA-N
MW268.28 g/mol
LogP3.93
Rot. Bonds3

About 3-butyl-2-(2-phenylethynyl)-2-(trifluoromethyl)oxirane

3-butyl-2-(2-phenylethynyl)-2-(trifluoromethyl)oxirane (PubChem CID 139927480) has the molecular formula C15H15F3O and a molecular weight of 268.28 g/mol. Its IUPAC name is 3-butyl-2-(2-phenylethynyl)-2-(trifluoromethyl)oxirane.

Molecular Properties

Compound Name3-butyl-2-(2-phenylethynyl)-2-(trifluoromethyl)oxirane
PubChem CID139927480
Molecular FormulaC15H15F3O
Molecular Weight268.28 g/mol
Exact Mass268.11
IUPAC Name3-butyl-2-(2-phenylethynyl)-2-(trifluoromethyl)oxirane
SMILESCCCCC1OC1(C#Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C15H15F3O/c1-2-3-9-13-14(19-13,15(16,17)18)11-10-12-7-5-4-6-8-12/h4-8,13H,2-3,9H2,1H3
InChIKeyGNBTXADPIWOQKT-UHFFFAOYSA-N
XLogP3.93
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-butyl-2-(2-phenylethynyl)-2-(trifluoromethyl)oxirane 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 3-butyl-2-(2-phenylethynyl)-2-(trifluoromethyl)oxirane?
The IUPAC name of 3-butyl-2-(2-phenylethynyl)-2-(trifluoromethyl)oxirane (CID 139927480) is 3-butyl-2-(2-phenylethynyl)-2-(trifluoromethyl)oxirane.
What is the SMILES notation for 3-butyl-2-(2-phenylethynyl)-2-(trifluoromethyl)oxirane?
The canonical SMILES for 3-butyl-2-(2-phenylethynyl)-2-(trifluoromethyl)oxirane is CCCCC1OC1(C#Cc1ccccc1)C(F)(F)F.
What is the InChIKey of 3-butyl-2-(2-phenylethynyl)-2-(trifluoromethyl)oxirane?
The InChIKey is GNBTXADPIWOQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3O/c1-2-3-9-13-14(19-13,15(16,17)18)11-10-12-7-5-4-6-8-12/h4-8,13H,2-3,9H2,1H3.
What are the key properties of 3-butyl-2-(2-phenylethynyl)-2-(trifluoromethyl)oxirane?
3-butyl-2-(2-phenylethynyl)-2-(trifluoromethyl)oxirane has a molecular weight of 268.28 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-(2-phenylethynyl)-2-(trifluoromethyl)oxirane is sourced from PubChem (CID 139927480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).