2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-(trifluoromethoxy)phenol

C12H16F3NO3 — CID 171255546

IUPAC2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-(trifluoromethoxy)phenol
SMILESCC(C)(CO)[C@H](N)c1cccc(OC(F)(F)F)c1O
InChIInChI=1S/C12H16F3NO3/c1-11(2,6-17)10(16)7-4-3-5-8(9(7)18)19-12(13,14)15/h3-5,10,17-18H,6,16H2,1-2H3/t10-/m1/s1
InChIKeyAJSRKFXNYBCCSX-SNVBAGLBSA-N
MW279.26 g/mol
LogP2.31
Rot. Bonds4

About 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-(trifluoromethoxy)phenol

2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-(trifluoromethoxy)phenol (PubChem CID 171255546) has the molecular formula C12H16F3NO3 and a molecular weight of 279.26 g/mol. Its IUPAC name is 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-(trifluoromethoxy)phenol.

Molecular Properties

Compound Name2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-(trifluoromethoxy)phenol
PubChem CID171255546
Molecular FormulaC12H16F3NO3
Molecular Weight279.26 g/mol
Exact Mass279.11
IUPAC Name2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-(trifluoromethoxy)phenol
SMILESCC(C)(CO)[C@H](N)c1cccc(OC(F)(F)F)c1O
InChIInChI=1S/C12H16F3NO3/c1-11(2,6-17)10(16)7-4-3-5-8(9(7)18)19-12(13,14)15/h3-5,10,17-18H,6,16H2,1-2H3/t10-/m1/s1
InChIKeyAJSRKFXNYBCCSX-SNVBAGLBSA-N
XLogP2.31
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzene-1,2-diol
CID 131376130
2-[(1S)-1-amino-2-hydroxyethyl]-6-(trifluoromethoxy)phenol
CID 66514766
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluorophenol;hydrochloride
CID 171245849
2-[(1S)-1-aminoethyl]-6-(trifluoromethoxy)phenol;hydrochloride
CID 171255504
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-ethylphenol
CID 171253883
2-[(1S)-1-amino-2-fluoroethyl]-6-(trifluoromethoxy)phenol;hydrochloride
CID 171258866
2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-methoxyphenol
CID 171243718
(3R)-3-amino-2,2-dimethyl-3-(2-phenylmethoxyphenyl)propan-1-ol
CID 171251128
(3S)-3-amino-3-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2-dimethylpropan-1-ol
CID 171242353
methyl (2S)-2-amino-2-[2-hydroxy-3-(trifluoromethoxy)phenyl]acetate;hydrochloride
CID 171258855
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-hydroxybenzonitrile
CID 131316848
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]phenol;hydrochloride
CID 171246640

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-(trifluoromethoxy)phenol?
The IUPAC name of 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-(trifluoromethoxy)phenol (CID 171255546) is 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-(trifluoromethoxy)phenol.
What is the SMILES notation for 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-(trifluoromethoxy)phenol?
The canonical SMILES for 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-(trifluoromethoxy)phenol is CC(C)(CO)[C@H](N)c1cccc(OC(F)(F)F)c1O.
What is the InChIKey of 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-(trifluoromethoxy)phenol?
The InChIKey is AJSRKFXNYBCCSX-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16F3NO3/c1-11(2,6-17)10(16)7-4-3-5-8(9(7)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]-6-(trifluoromethoxy)phenol?
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-(trifluoromethoxy)phenol has a molecular weight of 279.26 g/mol, XLogP of 2.31, 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]-6-(trifluoromethoxy)phenol is sourced from PubChem (CID 171255546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).