2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-methylphenol

C12H18FNO2 — CID 131583246

IUPAC2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-methylphenol
SMILESCc1cc(F)c(O)c([C@H](N)C(C)(C)CO)c1
InChIInChI=1S/C12H18FNO2/c1-7-4-8(10(16)9(13)5-7)11(14)12(2,3)6-15/h4-5,11,15-16H,6,14H2,1-3H3/t11-/m0/s1
InChIKeyQRVRTESYRRDWEN-NSHDSACASA-N
MW227.28 g/mol
LogP1.86
Rot. Bonds3

About 2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-methylphenol

2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-methylphenol (PubChem CID 131583246) has the molecular formula C12H18FNO2 and a molecular weight of 227.28 g/mol. Its IUPAC name is 2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-methylphenol.

Molecular Properties

Compound Name2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-methylphenol
PubChem CID131583246
Molecular FormulaC12H18FNO2
Molecular Weight227.28 g/mol
Exact Mass227.13
IUPAC Name2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-methylphenol
SMILESCc1cc(F)c(O)c([C@H](N)C(C)(C)CO)c1
InChIInChI=1S/C12H18FNO2/c1-7-4-8(10(16)9(13)5-7)11(14)12(2,3)6-15/h4-5,11,15-16H,6,14H2,1-3H3/t11-/m0/s1
InChIKeyQRVRTESYRRDWEN-NSHDSACASA-N
XLogP1.86
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.86
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

2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-fluorophenol;hydrochloride
CID 171256743
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-5-fluoro-4-hydroxybenzoic acid
CID 171259482
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-nitrophenol
CID 171254705
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluorophenol;hydrochloride
CID 171245849
2-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-4-methylphenol
CID 131052800
6-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-2,3-difluorophenol
CID 171257945
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-bromo-4-fluorophenol;hydrochloride
CID 171253683
2-amino-6-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-fluorophenol
CID 171254060
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-fluoro-6-methoxyphenol
CID 171259381
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-fluoro-6-methoxyphenol
CID 171256037
2-amino-6-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-fluorophenol;hydrochloride
CID 171257404
(3R)-3-amino-3-(5-chloro-2-fluorophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171247074

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-methylphenol?
The IUPAC name of 2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-methylphenol (CID 131583246) is 2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-methylphenol.
What is the SMILES notation for 2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-methylphenol?
The canonical SMILES for 2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-methylphenol is Cc1cc(F)c(O)c([C@H](N)C(C)(C)CO)c1.
What is the InChIKey of 2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-methylphenol?
The InChIKey is QRVRTESYRRDWEN-NSHDSACASA-N. The full InChI is InChI=1S/C12H18FNO2/c1-7-4-8(10(16)9(13)5-7)11(14)12(2,3)6-15/h4-5,11,15-16H,6,14H2,1-3H3/t11-/m0/s1.
What are the key properties of 2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-methylphenol?
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-methylphenol has a molecular weight of 227.28 g/mol, XLogP of 1.86, 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]-6-fluoro-4-methylphenol is sourced from PubChem (CID 131583246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).