2-(2-aminophenyl)-1,1,1-trifluoro-4-methylpentan-2-ol

C12H16F3NO — CID 21051575

IUPAC2-(2-aminophenyl)-1,1,1-trifluoro-4-methylpentan-2-ol
SMILESCC(C)CC(O)(c1ccccc1N)C(F)(F)F
InChIInChI=1S/C12H16F3NO/c1-8(2)7-11(17,12(13,14)15)9-5-3-4-6-10(9)16/h3-6,8,17H,7,16H2,1-2H3
InChIKeyLCHZTMWHEADXLW-UHFFFAOYSA-N
MW247.26 g/mol
LogP3.06
Rot. Bonds3

About 2-(2-aminophenyl)-1,1,1-trifluoro-4-methylpentan-2-ol

2-(2-aminophenyl)-1,1,1-trifluoro-4-methylpentan-2-ol (PubChem CID 21051575) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is 2-(2-aminophenyl)-1,1,1-trifluoro-4-methylpentan-2-ol.

Molecular Properties

Compound Name2-(2-aminophenyl)-1,1,1-trifluoro-4-methylpentan-2-ol
PubChem CID21051575
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name2-(2-aminophenyl)-1,1,1-trifluoro-4-methylpentan-2-ol
SMILESCC(C)CC(O)(c1ccccc1N)C(F)(F)F
InChIInChI=1S/C12H16F3NO/c1-8(2)7-11(17,12(13,14)15)9-5-3-4-6-10(9)16/h3-6,8,17H,7,16H2,1-2H3
InChIKeyLCHZTMWHEADXLW-UHFFFAOYSA-N
XLogP3.06
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2-aminophenyl)-1,1,1-trifluoro-4-methylpentan-2-ol 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 2-(2-aminophenyl)-1,1,1-trifluoro-4-methylpentan-2-ol?
The IUPAC name of 2-(2-aminophenyl)-1,1,1-trifluoro-4-methylpentan-2-ol (CID 21051575) is 2-(2-aminophenyl)-1,1,1-trifluoro-4-methylpentan-2-ol.
What is the SMILES notation for 2-(2-aminophenyl)-1,1,1-trifluoro-4-methylpentan-2-ol?
The canonical SMILES for 2-(2-aminophenyl)-1,1,1-trifluoro-4-methylpentan-2-ol is CC(C)CC(O)(c1ccccc1N)C(F)(F)F.
What is the InChIKey of 2-(2-aminophenyl)-1,1,1-trifluoro-4-methylpentan-2-ol?
The InChIKey is LCHZTMWHEADXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-8(2)7-11(17,12(13,14)15)9-5-3-4-6-10(9)16/h3-6,8,17H,7,16H2,1-2H3.
What are the key properties of 2-(2-aminophenyl)-1,1,1-trifluoro-4-methylpentan-2-ol?
2-(2-aminophenyl)-1,1,1-trifluoro-4-methylpentan-2-ol has a molecular weight of 247.26 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)-1,1,1-trifluoro-4-methylpentan-2-ol is sourced from PubChem (CID 21051575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).