2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-5-methylphenol

C10H12F3NO2 — CID 171264627

IUPAC2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-5-methylphenol
SMILESCc1ccc([C@@H](N)[C@@H](O)C(F)(F)F)c(O)c1
InChIInChI=1S/C10H12F3NO2/c1-5-2-3-6(7(15)4-5)8(14)9(16)10(11,12)13/h2-4,8-9,15-16H,14H2,1H3/t8-,9-/m1/s1
InChIKeyURYYJCAMYFJCDW-RKDXNWHRSA-N
MW235.20 g/mol
LogP1.62
Rot. Bonds2

About 2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-5-methylphenol

2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-5-methylphenol (PubChem CID 171264627) has the molecular formula C10H12F3NO2 and a molecular weight of 235.20 g/mol. Its IUPAC name is 2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-5-methylphenol.

Molecular Properties

Compound Name2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-5-methylphenol
PubChem CID171264627
Molecular FormulaC10H12F3NO2
Molecular Weight235.20 g/mol
Exact Mass235.08
IUPAC Name2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-5-methylphenol
SMILESCc1ccc([C@@H](N)[C@@H](O)C(F)(F)F)c(O)c1
InChIInChI=1S/C10H12F3NO2/c1-5-2-3-6(7(15)4-5)8(14)9(16)10(11,12)13/h2-4,8-9,15-16H,14H2,1H3/t8-,9-/m1/s1
InChIKeyURYYJCAMYFJCDW-RKDXNWHRSA-N
XLogP1.62
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-3-amino-3-(2-bromo-4-methylphenyl)-1,1,1-trifluoropropan-2-ol;hydrochloride
CID 171261701
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-5-methylphenol;hydrochloride
CID 171243758
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methylphenol;hydrochloride
CID 171250488
2-(1-amino-2-methylpropyl)-5-methylphenol
CID 55283226
2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-5-methylphenol
CID 131423163
2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]phenol;hydrochloride
CID 171161014
2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-5-methylphenol;hydrochloride
CID 171312610
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-5-methylphenol;hydrochloride
CID 171232014
2-(1-amino-2,2-dimethylpropyl)-5-methylphenol
CID 130043389
2-[(1S,2R)-1-amino-2-hydroxypentyl]-5-methylphenol;hydrochloride
CID 171270306
2-[(1S)-1-amino-3,3-difluoropropyl]-5-methylphenol;hydrochloride
CID 171313260
2-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-5-methylphenol;hydrochloride
CID 171270298

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-5-methylphenol?
The IUPAC name of 2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-5-methylphenol (CID 171264627) is 2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-5-methylphenol.
What is the SMILES notation for 2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-5-methylphenol?
The canonical SMILES for 2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-5-methylphenol is Cc1ccc([C@@H](N)[C@@H](O)C(F)(F)F)c(O)c1.
What is the InChIKey of 2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-5-methylphenol?
The InChIKey is URYYJCAMYFJCDW-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H12F3NO2/c1-5-2-3-6(7(15)4-5)8(14)9(16)10(11,12)13/h2-4,8-9,15-16H,14H2,1H3/t8-,9-/m1/s1.
What are the key properties of 2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-5-methylphenol?
2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-5-methylphenol has a molecular weight of 235.20 g/mol, XLogP of 1.62, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-5-methylphenol is sourced from PubChem (CID 171264627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).