2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-(trifluoromethylsulfanyl)phenol

C12H16F3NO2S — CID 171255605

IUPAC2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-(trifluoromethylsulfanyl)phenol
SMILESCC(C)(CO)[C@H](N)c1cc(SC(F)(F)F)ccc1O
InChIInChI=1S/C12H16F3NO2S/c1-11(2,6-17)10(16)8-5-7(3-4-9(8)18)19-12(13,14)15/h3-5,10,17-18H,6,16H2,1-2H3/t10-/m1/s1
InChIKeyPJLWXQBIHMVPFT-SNVBAGLBSA-N
MW295.33 g/mol
LogP3.02
Rot. Bonds4

About 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-(trifluoromethylsulfanyl)phenol

2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-(trifluoromethylsulfanyl)phenol (PubChem CID 171255605) has the molecular formula C12H16F3NO2S and a molecular weight of 295.33 g/mol. Its IUPAC name is 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-(trifluoromethylsulfanyl)phenol.

Molecular Properties

Compound Name2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-(trifluoromethylsulfanyl)phenol
PubChem CID171255605
Molecular FormulaC12H16F3NO2S
Molecular Weight295.33 g/mol
Exact Mass295.09
IUPAC Name2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-(trifluoromethylsulfanyl)phenol
SMILESCC(C)(CO)[C@H](N)c1cc(SC(F)(F)F)ccc1O
InChIInChI=1S/C12H16F3NO2S/c1-11(2,6-17)10(16)8-5-7(3-4-9(8)18)19-12(13,14)15/h3-5,10,17-18H,6,16H2,1-2H3/t10-/m1/s1
InChIKeyPJLWXQBIHMVPFT-SNVBAGLBSA-N
XLogP3.02
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-(trifluoromethylsulfanyl)phenol 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

2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-(trifluoromethylsulfanyl)phenol
CID 171258949
2-[(1S)-1-aminopropyl]-4-(trifluoromethylsulfanyl)phenol
CID 171255563
(3S)-3-amino-2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol;hydrochloride
CID 171248825
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-fluorophenol;hydrochloride
CID 171239147
3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxybenzonitrile
CID 131258756
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]phenol;hydrochloride
CID 171246640
3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxybenzonitrile;hydrochloride
CID 171254104
2-[(S)-amino(cyclohexyl)methyl]-4-(trifluoromethylsulfanyl)phenol;hydrochloride
CID 171255592
4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzene-1,3-diol;hydrochloride
CID 171246317
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzene-1,2-diol
CID 131376130
2-[(R)-amino(oxan-4-yl)methyl]-4-(trifluoromethylsulfanyl)phenol;hydrochloride
CID 171258942
4-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-fluorophenol
CID 131542060

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-(trifluoromethylsulfanyl)phenol?
The IUPAC name of 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-(trifluoromethylsulfanyl)phenol (CID 171255605) is 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-(trifluoromethylsulfanyl)phenol.
What is the SMILES notation for 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-(trifluoromethylsulfanyl)phenol?
The canonical SMILES for 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-(trifluoromethylsulfanyl)phenol is CC(C)(CO)[C@H](N)c1cc(SC(F)(F)F)ccc1O.
What is the InChIKey of 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-(trifluoromethylsulfanyl)phenol?
The InChIKey is PJLWXQBIHMVPFT-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16F3NO2S/c1-11(2,6-17)10(16)8-5-7(3-4-9(8)18)19-12(13,14)15/h3-5,10,17-18H,6,16H2,1-2H3/t10-/m1/s1.
What are the key properties of 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-(trifluoromethylsulfanyl)phenol?
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-(trifluoromethylsulfanyl)phenol has a molecular weight of 295.33 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-(trifluoromethylsulfanyl)phenol is sourced from PubChem (CID 171255605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).