3-[4-[2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]prop-2-yn-1-amine

C14H16F3NO2 — CID 82955918

IUPAC3-[4-[2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1ccc(OCCOCCC(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO2/c15-14(16,17)7-9-19-10-11-20-13-5-3-12(4-6-13)2-1-8-18/h3-6H,7-11,18H2
InChIKeyLKJCNMXQFWYSRN-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.34
Rot. Bonds6

About 3-[4-[2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]prop-2-yn-1-amine

3-[4-[2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]prop-2-yn-1-amine (PubChem CID 82955918) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is 3-[4-[2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[4-[2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]prop-2-yn-1-amine
PubChem CID82955918
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Name3-[4-[2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1ccc(OCCOCCC(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO2/c15-14(16,17)7-9-19-10-11-20-13-5-3-12(4-6-13)2-1-8-18/h3-6H,7-11,18H2
InChIKeyLKJCNMXQFWYSRN-UHFFFAOYSA-N
XLogP2.34
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-[2-(3,3,3-trifluoropropoxy)ethoxy]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-[4-[2-(3,3-dimethylbutoxy)ethoxy]phenyl]prop-2-yn-1-amine
CID 66227177
3-[4-[2-(2-cyclopropylethoxy)ethoxy]phenyl]prop-2-yn-1-amine
CID 106203786
3-[3-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-amine
CID 64566759
3-[3-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]prop-2-yn-1-amine
CID 61490516
3-[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-yn-1-amine
CID 82954541
3-[4-[2-(cyclopentylmethoxy)ethoxy]phenyl]prop-2-yn-1-amine
CID 66322876
3-[2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]prop-2-yn-1-amine
CID 83134968
1-bromo-4-(3,3,3-trifluoropropoxy)benzene
CID 22913802
N'-hydroxy-4-[2-(3,3,3-trifluoropropoxy)ethoxy]benzenecarboximidamide
CID 82954695
3-[4-(3-ethylsulfonylpropoxy)phenyl]prop-2-yn-1-amine
CID 65095768
3-[3-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-yn-1-amine
CID 61492088
4-[4-[2-(3,3-dimethylbutoxy)ethoxy]phenyl]but-3-yn-1-ol
CID 66224702

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[4-[2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]prop-2-yn-1-amine (CID 82955918) is 3-[4-[2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[4-[2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[4-[2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]prop-2-yn-1-amine is NCC#Cc1ccc(OCCOCCC(F)(F)F)cc1.
What is the InChIKey of 3-[4-[2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]prop-2-yn-1-amine?
The InChIKey is LKJCNMXQFWYSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2/c15-14(16,17)7-9-19-10-11-20-13-5-3-12(4-6-13)2-1-8-18/h3-6H,7-11,18H2.
What are the key properties of 3-[4-[2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]prop-2-yn-1-amine?
3-[4-[2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]prop-2-yn-1-amine has a molecular weight of 287.28 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 82955918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).