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

C12H17ClF3NO2 — CID 171161785

IUPAC(1S,2R)-1-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride
SMILESCC(C)[C@@H](O)[C@@H](N)c1cccc(OC(F)(F)F)c1.Cl
InChIInChI=1S/C12H16F3NO2.ClH/c1-7(2)11(17)10(16)8-4-3-5-9(6-8)18-12(13,14)15;/h3-7,10-11,17H,16H2,1-2H3;1H/t10-,11+;/m0./s1
InChIKeyDGBSJHNFAKBPHV-VZXYPILPSA-N
MW299.72 g/mol
LogP3.02
Rot. Bonds4

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

(1S,2R)-1-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride (PubChem CID 171161785) has the molecular formula C12H17ClF3NO2 and a molecular weight of 299.72 g/mol. Its IUPAC name is (1S,2R)-1-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride
PubChem CID171161785
Molecular FormulaC12H17ClF3NO2
Molecular Weight299.72 g/mol
Exact Mass299.09
IUPAC Name(1S,2R)-1-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride
SMILESCC(C)[C@@H](O)[C@@H](N)c1cccc(OC(F)(F)F)c1.Cl
InChIInChI=1S/C12H16F3NO2.ClH/c1-7(2)11(17)10(16)8-4-3-5-9(6-8)18-12(13,14)15;/h3-7,10-11,17H,16H2,1-2H3;1H/t10-,11+;/m0./s1
InChIKeyDGBSJHNFAKBPHV-VZXYPILPSA-N
XLogP3.02
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.72
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2R)-1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-ol;hydrochloride
CID 171161777
(1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethanamine
CID 171249830
(1R,2S)-1-amino-5-methyl-1-[3-(trifluoromethoxy)phenyl]hexan-2-ol
CID 171264181
(1S,2R)-1-amino-1-[3-(trifluoromethoxy)phenyl]pentan-2-ol;hydrochloride
CID 171161781
(1S)-2-methyl-1-[3-(trifluoromethoxy)phenyl]butan-1-amine
CID 171229811
(1S,2R)-2-amino-1-cyclopropyl-2-[3-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 171160346
2-cyclopropyl-1-[3-(trifluoromethoxy)phenyl]propan-1-amine
CID 115854106
(1S,2R)-1-amino-1-(3-fluorophenyl)-3-methylbutan-2-ol;hydrochloride
CID 171161576
1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-one
CID 138110122
2-amino-1-[3-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 122199367
2-[fluoro-[3-(trifluoromethoxy)phenyl]methyl]-3-methylbutan-1-amine
CID 107443824
2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-4-(trifluoromethoxy)phenol
CID 171264165

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride (CID 171161785) is (1S,2R)-1-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride is CC(C)[C@@H](O)[C@@H](N)c1cccc(OC(F)(F)F)c1.Cl.
What is the InChIKey of (1S,2R)-1-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride?
The InChIKey is DGBSJHNFAKBPHV-VZXYPILPSA-N. The full InChI is InChI=1S/C12H16F3NO2.ClH/c1-7(2)11(17)10(16)8-4-3-5-9(6-8)18-12(13,14)15;/h3-7,10-11,17H,16H2,1-2H3;1H/t10-,11+;/m0./s1.
What are the key properties of (1S,2R)-1-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride?
(1S,2R)-1-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride has a molecular weight of 299.72 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride is sourced from PubChem (CID 171161785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).