(1S,2R)-1-amino-1-[3-(trifluoromethoxy)phenyl]pentan-2-ol;hydrochloride

C12H17ClF3NO2 — CID 171161781

IUPAC(1S,2R)-1-amino-1-[3-(trifluoromethoxy)phenyl]pentan-2-ol;hydrochloride
SMILESCCC[C@@H](O)[C@@H](N)c1cccc(OC(F)(F)F)c1.Cl
InChIInChI=1S/C12H16F3NO2.ClH/c1-2-4-10(17)11(16)8-5-3-6-9(7-8)18-12(13,14)15;/h3,5-7,10-11,17H,2,4,16H2,1H3;1H/t10-,11+;/m1./s1
InChIKeyPCSYAOHRDFPIEF-DHXVBOOMSA-N
MW299.72 g/mol
LogP3.17
Rot. Bonds5

About (1S,2R)-1-amino-1-[3-(trifluoromethoxy)phenyl]pentan-2-ol;hydrochloride

(1S,2R)-1-amino-1-[3-(trifluoromethoxy)phenyl]pentan-2-ol;hydrochloride (PubChem CID 171161781) has the molecular formula C12H17ClF3NO2 and a molecular weight of 299.72 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-[3-(trifluoromethoxy)phenyl]pentan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-[3-(trifluoromethoxy)phenyl]pentan-2-ol;hydrochloride
PubChem CID171161781
Molecular FormulaC12H17ClF3NO2
Molecular Weight299.72 g/mol
Exact Mass299.09
IUPAC Name(1S,2R)-1-amino-1-[3-(trifluoromethoxy)phenyl]pentan-2-ol;hydrochloride
SMILESCCC[C@@H](O)[C@@H](N)c1cccc(OC(F)(F)F)c1.Cl
InChIInChI=1S/C12H16F3NO2.ClH/c1-2-4-10(17)11(16)8-5-3-6-9(7-8)18-12(13,14)15;/h3,5-7,10-11,17H,2,4,16H2,1H3;1H/t10-,11+;/m1./s1
InChIKeyPCSYAOHRDFPIEF-DHXVBOOMSA-N
XLogP3.17
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.72
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,2R)-1-amino-1-[3-(trifluoromethoxy)phenyl]pentan-2-ol;hydrochloride 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

(1R,2S)-1-amino-5-methyl-1-[3-(trifluoromethoxy)phenyl]hexan-2-ol
CID 171264181
(1S,2R)-1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-ol;hydrochloride
CID 171161777
(1S,2R)-1-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride
CID 171161785
(1S)-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine;hydrochloride
CID 171229785
(1S)-2-methyl-1-[3-(trifluoromethoxy)phenyl]butan-1-amine
CID 171229811
(1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethanamine
CID 171249830
(1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-2-ol
CID 171263562
3-methyl-1-[3-(trifluoromethoxy)phenyl]hexan-1-ol
CID 107105020
3-[(1S,2R)-1-amino-2-hydroxypentyl]phenol;hydrochloride
CID 171162121
(1S,2R)-2-amino-1-cyclopropyl-2-[3-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 171160346
1-[3-(trifluoromethoxy)phenyl]nonan-1-amine
CID 115854116
2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]pentanoic acid
CID 107105212

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-[3-(trifluoromethoxy)phenyl]pentan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-amino-1-[3-(trifluoromethoxy)phenyl]pentan-2-ol;hydrochloride (CID 171161781) is (1S,2R)-1-amino-1-[3-(trifluoromethoxy)phenyl]pentan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-amino-1-[3-(trifluoromethoxy)phenyl]pentan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-amino-1-[3-(trifluoromethoxy)phenyl]pentan-2-ol;hydrochloride is CCC[C@@H](O)[C@@H](N)c1cccc(OC(F)(F)F)c1.Cl.
What is the InChIKey of (1S,2R)-1-amino-1-[3-(trifluoromethoxy)phenyl]pentan-2-ol;hydrochloride?
The InChIKey is PCSYAOHRDFPIEF-DHXVBOOMSA-N. The full InChI is InChI=1S/C12H16F3NO2.ClH/c1-2-4-10(17)11(16)8-5-3-6-9(7-8)18-12(13,14)15;/h3,5-7,10-11,17H,2,4,16H2,1H3;1H/t10-,11+;/m1./s1.
What are the key properties of (1S,2R)-1-amino-1-[3-(trifluoromethoxy)phenyl]pentan-2-ol;hydrochloride?
(1S,2R)-1-amino-1-[3-(trifluoromethoxy)phenyl]pentan-2-ol;hydrochloride has a molecular weight of 299.72 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-[3-(trifluoromethoxy)phenyl]pentan-2-ol;hydrochloride is sourced from PubChem (CID 171161781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).