2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-fluoro-6-methoxyphenol

C12H18FNO3 — CID 171256037

IUPAC2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-fluoro-6-methoxyphenol
SMILESCOc1cc(F)cc([C@@H](N)C(C)(C)CO)c1O
InChIInChI=1S/C12H18FNO3/c1-12(2,6-15)11(14)8-4-7(13)5-9(17-3)10(8)16/h4-5,11,15-16H,6,14H2,1-3H3/t11-/m1/s1
InChIKeyKFJNXTPWCCAWPG-LLVKDONJSA-N
MW243.28 g/mol
LogP1.56
Rot. Bonds4

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

2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-fluoro-6-methoxyphenol (PubChem CID 171256037) has the molecular formula C12H18FNO3 and a molecular weight of 243.28 g/mol. Its IUPAC name is 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-fluoro-6-methoxyphenol.

Molecular Properties

Compound Name2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-fluoro-6-methoxyphenol
PubChem CID171256037
Molecular FormulaC12H18FNO3
Molecular Weight243.28 g/mol
Exact Mass243.13
IUPAC Name2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-fluoro-6-methoxyphenol
SMILESCOc1cc(F)cc([C@@H](N)C(C)(C)CO)c1O
InChIInChI=1S/C12H18FNO3/c1-12(2,6-15)11(14)8-4-7(13)5-9(17-3)10(8)16/h4-5,11,15-16H,6,14H2,1-3H3/t11-/m1/s1
InChIKeyKFJNXTPWCCAWPG-LLVKDONJSA-N
XLogP1.56
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 51.56
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

2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-fluoro-6-methoxyphenol
CID 171259381
2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-fluoro-6-methoxyphenol
CID 171256039
2-[(1R)-1-amino-2-hydroxyethyl]-4-fluoro-6-methoxyphenol
CID 66514040
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-bromo-4-fluorophenol;hydrochloride
CID 171253683
2-[(1R)-1-amino-2-fluoroethyl]-4-fluoro-6-methoxyphenol
CID 131154819
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-methylphenol
CID 131583246
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-fluorophenol;hydrochloride
CID 171239147
6-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-2,3-difluorophenol
CID 171257945
(3R)-3-amino-3-[2-methoxy-4-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol
CID 171251936
2-[(1S)-1-aminobut-3-enyl]-4-fluoro-6-methoxyphenol;hydrochloride
CID 171256017
(3R)-3-amino-3-(2-fluoro-4-methoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171246300
(3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-ol
CID 171244642

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-fluoro-6-methoxyphenol?
The IUPAC name of 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-fluoro-6-methoxyphenol (CID 171256037) is 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-fluoro-6-methoxyphenol.
What is the SMILES notation for 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-fluoro-6-methoxyphenol?
The canonical SMILES for 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-fluoro-6-methoxyphenol is COc1cc(F)cc([C@@H](N)C(C)(C)CO)c1O.
What is the InChIKey of 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-fluoro-6-methoxyphenol?
The InChIKey is KFJNXTPWCCAWPG-LLVKDONJSA-N. The full InChI is InChI=1S/C12H18FNO3/c1-12(2,6-15)11(14)8-4-7(13)5-9(17-3)10(8)16/h4-5,11,15-16H,6,14H2,1-3H3/t11-/m1/s1.
What are the key properties of 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-fluoro-6-methoxyphenol?
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-fluoro-6-methoxyphenol has a molecular weight of 243.28 g/mol, XLogP of 1.56, 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]-4-fluoro-6-methoxyphenol is sourced from PubChem (CID 171256037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).