2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-3-methylphenol;hydrochloride

C12H19ClFNO2 — CID 171253555

IUPAC2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-3-methylphenol;hydrochloride
SMILESCc1ccc(F)c(O)c1[C@@H](N)C(C)(C)CO.Cl
InChIInChI=1S/C12H18FNO2.ClH/c1-7-4-5-8(13)10(16)9(7)11(14)12(2,3)6-15;/h4-5,11,15-16H,6,14H2,1-3H3;1H/t11-;/m1./s1
InChIKeyMAAXZLHKGFGZFS-RFVHGSKJSA-N
MW263.74 g/mol
LogP2.28
Rot. Bonds3

About 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-3-methylphenol;hydrochloride

2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-3-methylphenol;hydrochloride (PubChem CID 171253555) has the molecular formula C12H19ClFNO2 and a molecular weight of 263.74 g/mol. Its IUPAC name is 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-3-methylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-3-methylphenol;hydrochloride
PubChem CID171253555
Molecular FormulaC12H19ClFNO2
Molecular Weight263.74 g/mol
Exact Mass263.11
IUPAC Name2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-3-methylphenol;hydrochloride
SMILESCc1ccc(F)c(O)c1[C@@H](N)C(C)(C)CO.Cl
InChIInChI=1S/C12H18FNO2.ClH/c1-7-4-5-8(13)10(16)9(7)11(14)12(2,3)6-15;/h4-5,11,15-16H,6,14H2,1-3H3;1H/t11-;/m1./s1
InChIKeyMAAXZLHKGFGZFS-RFVHGSKJSA-N
XLogP2.28
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.74
LogP ≤ 52.28
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

(3R)-3-amino-3-(6-chloro-2-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171249442
2-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253539
(3R)-3-amino-3-(5-chloro-2-fluorophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171247074
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluorophenol;hydrochloride
CID 171245849
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromo-6-methylphenol
CID 131586543
2-[(1R)-1-amino-2,2-difluoroethyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253538
2-amino-6-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-fluorophenol;hydrochloride
CID 171257404
(3R)-3-amino-2,2-dimethyl-3-(2,3,5,6-tetrafluorophenyl)propan-1-ol;hydrochloride
CID 171249917
2-[(1R)-1-amino-3-methylbutyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171256902
2-[(1S)-1-aminobutyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253553
(3R)-3-amino-3-(4-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-ol
CID 131494275
2-[(1R)-1-amino-2,2-dimethylpropyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171257323

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-3-methylphenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-3-methylphenol;hydrochloride (CID 171253555) is 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-3-methylphenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-3-methylphenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-3-methylphenol;hydrochloride is Cc1ccc(F)c(O)c1[C@@H](N)C(C)(C)CO.Cl.
What is the InChIKey of 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-3-methylphenol;hydrochloride?
The InChIKey is MAAXZLHKGFGZFS-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H18FNO2.ClH/c1-7-4-5-8(13)10(16)9(7)11(14)12(2,3)6-15;/h4-5,11,15-16H,6,14H2,1-3H3;1H/t11-;/m1./s1.
What are the key properties of 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-3-methylphenol;hydrochloride?
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-3-methylphenol;hydrochloride has a molecular weight of 263.74 g/mol, XLogP of 2.28, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-3-methylphenol;hydrochloride is sourced from PubChem (CID 171253555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).