3-[3-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-yn-1-amine

C12H12F3NO — CID 54969765

IUPAC3-[3-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cccc(COCC(F)(F)F)c1
InChIInChI=1S/C12H12F3NO/c13-12(14,15)9-17-8-11-4-1-3-10(7-11)5-2-6-16/h1,3-4,7H,6,8-9,16H2
InChIKeyAHVXDFDNBXAHNA-UHFFFAOYSA-N
MW243.23 g/mol
LogP2.08
Rot. Bonds3

About 3-[3-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-yn-1-amine

3-[3-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-yn-1-amine (PubChem CID 54969765) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is 3-[3-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-yn-1-amine
PubChem CID54969765
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name3-[3-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cccc(COCC(F)(F)F)c1
InChIInChI=1S/C12H12F3NO/c13-12(14,15)9-17-8-11-4-1-3-10(7-11)5-2-6-16/h1,3-4,7H,6,8-9,16H2
InChIKeyAHVXDFDNBXAHNA-UHFFFAOYSA-N
XLogP2.08
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[3-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-yn-1-amine 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-[3-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-yn-1-amine (CID 54969765) is 3-[3-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-yn-1-amine is NCC#Cc1cccc(COCC(F)(F)F)c1.
What is the InChIKey of 3-[3-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-yn-1-amine?
The InChIKey is AHVXDFDNBXAHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO/c13-12(14,15)9-17-8-11-4-1-3-10(7-11)5-2-6-16/h1,3-4,7H,6,8-9,16H2.
What are the key properties of 3-[3-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-yn-1-amine?
3-[3-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-yn-1-amine has a molecular weight of 243.23 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 54969765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).