1-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethanamine

C12H16F3N — CID 118196136

IUPAC1-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethanamine
SMILESCC(N)c1ccc(C(C)(C)C(F)(F)F)cc1
InChIInChI=1S/C12H16F3N/c1-8(16)9-4-6-10(7-5-9)11(2,3)12(13,14)15/h4-8H,16H2,1-3H3
InChIKeyPPYDUVPQBWWHOD-UHFFFAOYSA-N
MW231.26 g/mol
LogP3.55
Rot. Bonds2

About 1-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethanamine

1-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethanamine (PubChem CID 118196136) has the molecular formula C12H16F3N and a molecular weight of 231.26 g/mol. Its IUPAC name is 1-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethanamine
PubChem CID118196136
Molecular FormulaC12H16F3N
Molecular Weight231.26 g/mol
Exact Mass231.12
IUPAC Name1-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethanamine
SMILESCC(N)c1ccc(C(C)(C)C(F)(F)F)cc1
InChIInChI=1S/C12H16F3N/c1-8(16)9-4-6-10(7-5-9)11(2,3)12(13,14)15/h4-8H,16H2,1-3H3
InChIKeyPPYDUVPQBWWHOD-UHFFFAOYSA-N
XLogP3.55
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethanamine 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-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethanamine?
The IUPAC name of 1-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethanamine (CID 118196136) is 1-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethanamine.
What is the SMILES notation for 1-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethanamine?
The canonical SMILES for 1-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethanamine is CC(N)c1ccc(C(C)(C)C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethanamine?
The InChIKey is PPYDUVPQBWWHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N/c1-8(16)9-4-6-10(7-5-9)11(2,3)12(13,14)15/h4-8H,16H2,1-3H3.
What are the key properties of 1-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethanamine?
1-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethanamine has a molecular weight of 231.26 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethanamine is sourced from PubChem (CID 118196136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).