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

C12H12F3NO — CID 64566759

IUPAC3-[3-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cccc(OCCC(F)(F)F)c1
InChIInChI=1S/C12H12F3NO/c13-12(14,15)6-8-17-11-5-1-3-10(9-11)4-2-7-16/h1,3,5,9H,6-8,16H2
InChIKeyURKAHFYSLSSJLT-UHFFFAOYSA-N
MW243.23 g/mol
LogP2.33
Rot. Bonds3

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

3-[3-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-amine (PubChem CID 64566759) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is 3-[3-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-amine
PubChem CID64566759
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name3-[3-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cccc(OCCC(F)(F)F)c1
InChIInChI=1S/C12H12F3NO/c13-12(14,15)6-8-17-11-5-1-3-10(9-11)4-2-7-16/h1,3,5,9H,6-8,16H2
InChIKeyURKAHFYSLSSJLT-UHFFFAOYSA-N
XLogP2.33
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 ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[3-(3,3,3-trifluoropropoxy)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

Related Compounds

3-[3-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]prop-2-yn-1-amine
CID 61490516
3-[3-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-yn-1-amine
CID 61492088
3-[3-(4,4-dimethylpentoxy)phenyl]prop-2-yn-1-amine
CID 114210068
3-[3-(4,4,4-trifluorobutoxy)phenyl]prop-2-yn-1-ol
CID 113327190
3-[3-(3-methylsulfonylpropoxy)phenyl]prop-2-yn-1-amine
CID 63192000
3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]prop-2-yn-1-amine
CID 104564421
3-[4-[2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]prop-2-yn-1-amine
CID 82955918
3-[3-(4-phenylbutoxy)phenyl]prop-2-yn-1-amine
CID 114334348
3-[3-(2-propylsulfonylethoxy)phenyl]prop-2-yn-1-amine
CID 106728270
3-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 55025222
3-(3-methoxyphenyl)prop-2-yn-1-amine;hydrochloride
CID 75365696
1-(3-chloroprop-1-ynyl)-3-(2-fluoroethoxy)benzene
CID 80695454

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-amine (CID 64566759) is 3-[3-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-amine is NCC#Cc1cccc(OCCC(F)(F)F)c1.
What is the InChIKey of 3-[3-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-amine?
The InChIKey is URKAHFYSLSSJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO/c13-12(14,15)6-8-17-11-5-1-3-10(9-11)4-2-7-16/h1,3,5,9H,6-8,16H2.
What are the key properties of 3-[3-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-amine?
3-[3-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-amine has a molecular weight of 243.23 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 64566759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).