(3S)-3-amino-2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol;hydrochloride

C12H17ClF3NOS — CID 171248825

IUPAC(3S)-3-amino-2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol;hydrochloride
SMILESCC(C)(CO)[C@@H](N)c1ccc(SC(F)(F)F)cc1.Cl
InChIInChI=1S/C12H16F3NOS.ClH/c1-11(2,7-17)10(16)8-3-5-9(6-4-8)18-12(13,14)15;/h3-6,10,17H,7,16H2,1-2H3;1H/t10-;/m0./s1
InChIKeyHXJGEAKNIJCWCB-PPHPATTJSA-N
MW315.79 g/mol
LogP3.74
Rot. Bonds4

About (3S)-3-amino-2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol;hydrochloride

(3S)-3-amino-2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol;hydrochloride (PubChem CID 171248825) has the molecular formula C12H17ClF3NOS and a molecular weight of 315.79 g/mol. Its IUPAC name is (3S)-3-amino-2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol;hydrochloride
PubChem CID171248825
Molecular FormulaC12H17ClF3NOS
Molecular Weight315.79 g/mol
Exact Mass315.07
IUPAC Name(3S)-3-amino-2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol;hydrochloride
SMILESCC(C)(CO)[C@@H](N)c1ccc(SC(F)(F)F)cc1.Cl
InChIInChI=1S/C12H16F3NOS.ClH/c1-11(2,7-17)10(16)8-3-5-9(6-4-8)18-12(13,14)15;/h3-6,10,17H,7,16H2,1-2H3;1H/t10-;/m0./s1
InChIKeyHXJGEAKNIJCWCB-PPHPATTJSA-N
XLogP3.74
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.79
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-(trifluoromethylsulfanyl)phenol
CID 171255605
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-(trifluoromethylsulfanyl)phenol
CID 171258949
(1R)-2,2,3,3,3-pentafluoro-1-[4-(trifluoromethylsulfanyl)phenyl]propan-1-amine;hydrochloride
CID 171312442
(3S)-3-amino-2,2-dimethyl-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol;hydrochloride
CID 171249266
4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzoic acid;hydrochloride
CID 171238857
(3R)-3-amino-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol
CID 171207279
(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine;hydrochloride
CID 171226802
(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]propan-1-amine
CID 171226809
(3S)-3-amino-2,2-dimethyl-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol
CID 171249265
(1S)-3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-1-amine
CID 171226844
(3S)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride
CID 171247249
2-[4-(trifluoromethylsulfanyl)phenyl]propane-1,2-diol
CID 101402310

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-amino-2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol;hydrochloride (CID 171248825) is (3S)-3-amino-2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-amino-2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-amino-2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol;hydrochloride is CC(C)(CO)[C@@H](N)c1ccc(SC(F)(F)F)cc1.Cl.
What is the InChIKey of (3S)-3-amino-2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol;hydrochloride?
The InChIKey is HXJGEAKNIJCWCB-PPHPATTJSA-N. The full InChI is InChI=1S/C12H16F3NOS.ClH/c1-11(2,7-17)10(16)8-3-5-9(6-4-8)18-12(13,14)15;/h3-6,10,17H,7,16H2,1-2H3;1H/t10-;/m0./s1.
What are the key properties of (3S)-3-amino-2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol;hydrochloride?
(3S)-3-amino-2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol;hydrochloride has a molecular weight of 315.79 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol;hydrochloride is sourced from PubChem (CID 171248825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).