(1S,2R)-1-amino-1-(2,3,4-trifluorophenyl)butan-2-ol

C10H12F3NO — CID 131568050

IUPAC(1S,2R)-1-amino-1-(2,3,4-trifluorophenyl)butan-2-ol
SMILESCC[C@@H](O)[C@@H](N)c1ccc(F)c(F)c1F
InChIInChI=1S/C10H12F3NO/c1-2-7(15)10(14)5-3-4-6(11)9(13)8(5)12/h3-4,7,10,15H,2,14H2,1H3/t7-,10+/m1/s1
InChIKeyXBRQQTYPMFQKCD-XCBNKYQSSA-N
MW219.21 g/mol
LogP1.87
Rot. Bonds3

About (1S,2R)-1-amino-1-(2,3,4-trifluorophenyl)butan-2-ol

(1S,2R)-1-amino-1-(2,3,4-trifluorophenyl)butan-2-ol (PubChem CID 131568050) has the molecular formula C10H12F3NO and a molecular weight of 219.21 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(2,3,4-trifluorophenyl)butan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(2,3,4-trifluorophenyl)butan-2-ol
PubChem CID131568050
Molecular FormulaC10H12F3NO
Molecular Weight219.21 g/mol
Exact Mass219.09
IUPAC Name(1S,2R)-1-amino-1-(2,3,4-trifluorophenyl)butan-2-ol
SMILESCC[C@@H](O)[C@@H](N)c1ccc(F)c(F)c1F
InChIInChI=1S/C10H12F3NO/c1-2-7(15)10(14)5-3-4-6(11)9(13)8(5)12/h3-4,7,10,15H,2,14H2,1H3/t7-,10+/m1/s1
InChIKeyXBRQQTYPMFQKCD-XCBNKYQSSA-N
XLogP1.87
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (1S,2R)-1-amino-1-(2,3,4-trifluorophenyl)butan-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

Related Compounds

(1S)-1-amino-1-(2,3,4-trifluorophenyl)propan-2-ol
CID 130658777
(1S,2R)-1-amino-1-(2-fluoro-4-methylphenyl)butan-2-ol
CID 130683149
(1R,2S)-1-amino-1-(2-fluorophenyl)butan-2-ol;hydrochloride
CID 171160706
(1R,2S)-1-amino-1-(3-bromo-2-fluorophenyl)butan-2-ol
CID 130785366
2-methyl-1-(2,3,4-trifluorophenyl)butan-1-ol
CID 63718158
(1S,2R)-1-amino-1-(2-chloro-4-fluorophenyl)butan-2-ol
CID 131038068
2-(4-ethylphenyl)-1-(2,3,4-trifluorophenyl)ethanamine
CID 115803114
(1S,2R)-1-amino-1-(2-chloro-4-fluorophenyl)butan-2-ol;hydrochloride
CID 171161362
2-ethoxy-1-(2,3,4-trifluorophenyl)pentan-1-amine
CID 116717498
(1R,2S)-1-amino-1-(4-fluoro-2-methoxyphenyl)butan-2-ol
CID 171264524
4-[(1R,2S)-1-amino-2-hydroxybutyl]-2-fluorophenol
CID 131131076
(1S,2R)-1-amino-1-(2-amino-5-chlorophenyl)butan-2-ol
CID 130707571

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(2,3,4-trifluorophenyl)butan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-(2,3,4-trifluorophenyl)butan-2-ol (CID 131568050) is (1S,2R)-1-amino-1-(2,3,4-trifluorophenyl)butan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-(2,3,4-trifluorophenyl)butan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-(2,3,4-trifluorophenyl)butan-2-ol is CC[C@@H](O)[C@@H](N)c1ccc(F)c(F)c1F.
What is the InChIKey of (1S,2R)-1-amino-1-(2,3,4-trifluorophenyl)butan-2-ol?
The InChIKey is XBRQQTYPMFQKCD-XCBNKYQSSA-N. The full InChI is InChI=1S/C10H12F3NO/c1-2-7(15)10(14)5-3-4-6(11)9(13)8(5)12/h3-4,7,10,15H,2,14H2,1H3/t7-,10+/m1/s1.
What are the key properties of (1S,2R)-1-amino-1-(2,3,4-trifluorophenyl)butan-2-ol?
(1S,2R)-1-amino-1-(2,3,4-trifluorophenyl)butan-2-ol has a molecular weight of 219.21 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-(2,3,4-trifluorophenyl)butan-2-ol is sourced from PubChem (CID 131568050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).