2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3,4,5-trifluorophenol

C11H14F3NO2 — CID 171257728

IUPAC2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3,4,5-trifluorophenol
SMILESCC(C)(CO)[C@@H](N)c1c(O)cc(F)c(F)c1F
InChIInChI=1S/C11H14F3NO2/c1-11(2,4-16)10(15)7-6(17)3-5(12)8(13)9(7)14/h3,10,16-17H,4,15H2,1-2H3/t10-/m0/s1
InChIKeyGZVAOYIJZUODJE-JTQLQIEISA-N
MW249.23 g/mol
LogP1.83
Rot. Bonds3

About 2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3,4,5-trifluorophenol

2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3,4,5-trifluorophenol (PubChem CID 171257728) has the molecular formula C11H14F3NO2 and a molecular weight of 249.23 g/mol. Its IUPAC name is 2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3,4,5-trifluorophenol.

Molecular Properties

Compound Name2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3,4,5-trifluorophenol
PubChem CID171257728
Molecular FormulaC11H14F3NO2
Molecular Weight249.23 g/mol
Exact Mass249.10
IUPAC Name2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3,4,5-trifluorophenol
SMILESCC(C)(CO)[C@@H](N)c1c(O)cc(F)c(F)c1F
InChIInChI=1S/C11H14F3NO2/c1-11(2,4-16)10(15)7-6(17)3-5(12)8(13)9(7)14/h3,10,16-17H,4,15H2,1-2H3/t10-/m0/s1
InChIKeyGZVAOYIJZUODJE-JTQLQIEISA-N
XLogP1.83
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-amino-2,2-dimethyl-3-(2,3,5,6-tetrafluorophenyl)propan-1-ol;hydrochloride
CID 171249917
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3,5-dichlorophenol
CID 131582381
4-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-fluorophenol
CID 131542060
2-[(1R)-1,3-diaminopropyl]-3,4,5-trifluorophenol
CID 171257732
2-[(1S)-1-aminobutyl]-3,4,5-trifluorophenol
CID 131506942
(3R)-3-amino-2,2-dimethyl-3-(2,3,4-trifluorophenyl)propan-1-ol
CID 131473038
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253555
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3,5-dimethoxyphenol
CID 171248766
(3S)-3-amino-2,2-dimethyl-3-(2,4,6-trimethylphenyl)propan-1-ol
CID 131408123
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-fluorophenol;hydrochloride
CID 171239147
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-methylphenol
CID 131583246
(3R)-3-amino-3-(2,3-dichloro-6-fluorophenyl)-2,2-dimethylpropan-1-ol
CID 131566185

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3,4,5-trifluorophenol?
The IUPAC name of 2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3,4,5-trifluorophenol (CID 171257728) is 2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3,4,5-trifluorophenol.
What is the SMILES notation for 2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3,4,5-trifluorophenol?
The canonical SMILES for 2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3,4,5-trifluorophenol is CC(C)(CO)[C@@H](N)c1c(O)cc(F)c(F)c1F.
What is the InChIKey of 2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3,4,5-trifluorophenol?
The InChIKey is GZVAOYIJZUODJE-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14F3NO2/c1-11(2,4-16)10(15)7-6(17)3-5(12)8(13)9(7)14/h3,10,16-17H,4,15H2,1-2H3/t10-/m0/s1.
What are the key properties of 2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3,4,5-trifluorophenol?
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3,4,5-trifluorophenol has a molecular weight of 249.23 g/mol, XLogP of 1.83, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3,4,5-trifluorophenol is sourced from PubChem (CID 171257728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).