(1S,2R)-1-amino-3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]butan-2-ol

C12H16F3NOS — CID 171268854

IUPAC(1S,2R)-1-amino-3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]butan-2-ol
SMILESCC(C)[C@@H](O)[C@@H](N)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H16F3NOS/c1-7(2)11(17)10(16)8-3-5-9(6-4-8)18-12(13,14)15/h3-7,10-11,17H,16H2,1-2H3/t10-,11+/m0/s1
InChIKeyHQMMLZGSTYDIFM-WDEREUQCSA-N
MW279.33 g/mol
LogP3.32
Rot. Bonds4

About (1S,2R)-1-amino-3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]butan-2-ol

(1S,2R)-1-amino-3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]butan-2-ol (PubChem CID 171268854) has the molecular formula C12H16F3NOS and a molecular weight of 279.33 g/mol. Its IUPAC name is (1S,2R)-1-amino-3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]butan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]butan-2-ol
PubChem CID171268854
Molecular FormulaC12H16F3NOS
Molecular Weight279.33 g/mol
Exact Mass279.09
IUPAC Name(1S,2R)-1-amino-3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]butan-2-ol
SMILESCC(C)[C@@H](O)[C@@H](N)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H16F3NOS/c1-7(2)11(17)10(16)8-3-5-9(6-4-8)18-12(13,14)15/h3-7,10-11,17H,16H2,1-2H3/t10-,11+/m0/s1
InChIKeyHQMMLZGSTYDIFM-WDEREUQCSA-N
XLogP3.32
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2R)-2-amino-1-cyclopropyl-2-[4-(trifluoromethylsulfanyl)phenyl]ethanol
CID 171263172
(1S,2R)-1-amino-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-2-ol;hydrochloride
CID 171268865
(1R,2S)-1-amino-3-methyl-1-(4-propan-2-ylphenyl)butan-2-ol
CID 171160973
(1R)-4-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]pentan-1-amine
CID 171207274
(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]propan-1-amine
CID 171226809
4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]phenol
CID 130975039
(1S)-3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-1-amine
CID 171226844
(1S,2R)-1-amino-1-(4-chlorophenyl)-3-methylbutan-2-ol
CID 131000817
1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diol
CID 73129063
(3R)-3-amino-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol
CID 171207279
(3S)-3-amino-2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol;hydrochloride
CID 171248825
(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine;hydrochloride
CID 171226802

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]butan-2-ol?
The IUPAC name of (1S,2R)-1-amino-3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]butan-2-ol (CID 171268854) is (1S,2R)-1-amino-3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]butan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]butan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]butan-2-ol is CC(C)[C@@H](O)[C@@H](N)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of (1S,2R)-1-amino-3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]butan-2-ol?
The InChIKey is HQMMLZGSTYDIFM-WDEREUQCSA-N. The full InChI is InChI=1S/C12H16F3NOS/c1-7(2)11(17)10(16)8-3-5-9(6-4-8)18-12(13,14)15/h3-7,10-11,17H,16H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of (1S,2R)-1-amino-3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]butan-2-ol?
(1S,2R)-1-amino-3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]butan-2-ol has a molecular weight of 279.33 g/mol, XLogP of 3.32, 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-[4-(trifluoromethylsulfanyl)phenyl]butan-2-ol is sourced from PubChem (CID 171268854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).