(1R,2S)-1-amino-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]butan-2-ol;hydrochloride

C13H19ClF3NO — CID 171160420

IUPAC(1R,2S)-1-amino-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]butan-2-ol;hydrochloride
SMILESCC(C)(C)[C@H](O)[C@H](N)c1ccccc1C(F)(F)F.Cl
InChIInChI=1S/C13H18F3NO.ClH/c1-12(2,3)11(18)10(17)8-6-4-5-7-9(8)13(14,15)16;/h4-7,10-11,18H,17H2,1-3H3;1H/t10-,11-;/m1./s1
InChIKeyQWPLEMOEYVCHDW-NDXYWBNTSA-N
MW297.75 g/mol
LogP3.53
Rot. Bonds2

About (1R,2S)-1-amino-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]butan-2-ol;hydrochloride

(1R,2S)-1-amino-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]butan-2-ol;hydrochloride (PubChem CID 171160420) has the molecular formula C13H19ClF3NO and a molecular weight of 297.75 g/mol. Its IUPAC name is (1R,2S)-1-amino-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]butan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-1-amino-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]butan-2-ol;hydrochloride
PubChem CID171160420
Molecular FormulaC13H19ClF3NO
Molecular Weight297.75 g/mol
Exact Mass297.11
IUPAC Name(1R,2S)-1-amino-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]butan-2-ol;hydrochloride
SMILESCC(C)(C)[C@H](O)[C@H](N)c1ccccc1C(F)(F)F.Cl
InChIInChI=1S/C13H18F3NO.ClH/c1-12(2,3)11(18)10(17)8-6-4-5-7-9(8)13(14,15)16;/h4-7,10-11,18H,17H2,1-3H3;1H/t10-,11-;/m1./s1
InChIKeyQWPLEMOEYVCHDW-NDXYWBNTSA-N
XLogP3.53
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,2S)-1-amino-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]butan-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

(1S,2S)-1-amino-1-[2-(trifluoromethyl)phenyl]propan-2-ol
CID 131376163
(1R,2S)-1-amino-4-methyl-1-[2-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
CID 171160416
(1S)-3,3-difluoro-1-[2-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 171313078
(1R)-3,3-difluoro-1-[2-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 171313711
[1-amino-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid
CID 69024985
(1S,2R)-1-amino-1-(2-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 171162425
2-methyl-1-[2-(trifluoromethyl)phenyl]propane-1,2-diol
CID 103448986
2-amino-2-phenyl-1-[2-(trifluoromethyl)phenyl]ethanol
CID 62717974
2,3-dimethyl-1-[2-(trifluoromethyl)phenyl]butan-1-ol
CID 115795995
(1S)-3-methyl-1-[2-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 171226257
(1R)-3-methyl-1-[2-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 171206682
(1S,2R)-1-amino-1-(3-fluoro-2-methylphenyl)-3,3-dimethylbutan-2-ol
CID 171267756

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]butan-2-ol;hydrochloride?
The IUPAC name of (1R,2S)-1-amino-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]butan-2-ol;hydrochloride (CID 171160420) is (1R,2S)-1-amino-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]butan-2-ol;hydrochloride.
What is the SMILES notation for (1R,2S)-1-amino-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]butan-2-ol;hydrochloride?
The canonical SMILES for (1R,2S)-1-amino-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]butan-2-ol;hydrochloride is CC(C)(C)[C@H](O)[C@H](N)c1ccccc1C(F)(F)F.Cl.
What is the InChIKey of (1R,2S)-1-amino-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]butan-2-ol;hydrochloride?
The InChIKey is QWPLEMOEYVCHDW-NDXYWBNTSA-N. The full InChI is InChI=1S/C13H18F3NO.ClH/c1-12(2,3)11(18)10(17)8-6-4-5-7-9(8)13(14,15)16;/h4-7,10-11,18H,17H2,1-3H3;1H/t10-,11-;/m1./s1.
What are the key properties of (1R,2S)-1-amino-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]butan-2-ol;hydrochloride?
(1R,2S)-1-amino-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]butan-2-ol;hydrochloride has a molecular weight of 297.75 g/mol, XLogP of 3.53, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]butan-2-ol;hydrochloride is sourced from PubChem (CID 171160420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).