(1S,2R)-1-amino-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethylbutan-2-ol

C13H20FNO2 — CID 171161491

IUPAC(1S,2R)-1-amino-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethylbutan-2-ol
SMILESCOc1ccc(F)c([C@H](N)[C@H](O)C(C)(C)C)c1
InChIInChI=1S/C13H20FNO2/c1-13(2,3)12(16)11(15)9-7-8(17-4)5-6-10(9)14/h5-7,11-12,16H,15H2,1-4H3/t11-,12-/m0/s1
InChIKeyGFOJHDQYCHHLDY-RYUDHWBXSA-N
MW241.31 g/mol
LogP2.24
Rot. Bonds3

About (1S,2R)-1-amino-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethylbutan-2-ol

(1S,2R)-1-amino-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethylbutan-2-ol (PubChem CID 171161491) has the molecular formula C13H20FNO2 and a molecular weight of 241.31 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethylbutan-2-ol
PubChem CID171161491
Molecular FormulaC13H20FNO2
Molecular Weight241.31 g/mol
Exact Mass241.15
IUPAC Name(1S,2R)-1-amino-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethylbutan-2-ol
SMILESCOc1ccc(F)c([C@H](N)[C@H](O)C(C)(C)C)c1
InChIInChI=1S/C13H20FNO2/c1-13(2,3)12(16)11(15)9-7-8(17-4)5-6-10(9)14/h5-7,11-12,16H,15H2,1-4H3/t11-,12-/m0/s1
InChIKeyGFOJHDQYCHHLDY-RYUDHWBXSA-N
XLogP2.24
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2R)-1-amino-1-(2,5-dimethoxyphenyl)-3,3-dimethylbutan-2-ol
CID 171162385
2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-methoxyphenol
CID 171267542
(1R,2S)-2-amino-1-cyclopropyl-2-(2-fluoro-5-methoxyphenyl)ethanol
CID 171161480
(1R,2S)-2-amino-1-cyclopentyl-2-(2-fluoro-5-methoxyphenyl)ethanol
CID 171161474
(1S,2R)-1-amino-3,3-dimethyl-1-(2,4,5-trifluorophenyl)butan-2-ol
CID 171161596
(1S)-1-(2-fluoro-5-methoxyphenyl)ethanamine
CID 55253284
(3S)-3-amino-3-(2-fluoro-5-methoxyphenyl)-2,2-dimethylpropan-1-ol
CID 171242892
(1R,2S)-2-amino-1-cyclopentyl-2-(2-fluoro-5-methoxyphenyl)ethanol;hydrochloride
CID 171161475
(1R)-1-(2-fluoro-5-methoxyphenyl)ethanamine;hydrochloride
CID 126531407
(1R,2S)-2-amino-1-cyclohexyl-2-(2-fluoro-5-methoxyphenyl)ethanol;hydrochloride
CID 171161479
(1S,2R)-2-amino-1-cyclohexyl-2-(2-fluoro-5-methoxyphenyl)ethanol;hydrochloride
CID 171160046
(1R)-2,2,2-trifluoro-1-(2-fluoro-5-methoxyphenyl)ethanamine;hydrochloride
CID 171242886

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethylbutan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethylbutan-2-ol (CID 171161491) is (1S,2R)-1-amino-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethylbutan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethylbutan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethylbutan-2-ol is COc1ccc(F)c([C@H](N)[C@H](O)C(C)(C)C)c1.
What is the InChIKey of (1S,2R)-1-amino-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethylbutan-2-ol?
The InChIKey is GFOJHDQYCHHLDY-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H20FNO2/c1-13(2,3)12(16)11(15)9-7-8(17-4)5-6-10(9)14/h5-7,11-12,16H,15H2,1-4H3/t11-,12-/m0/s1.
What are the key properties of (1S,2R)-1-amino-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethylbutan-2-ol?
(1S,2R)-1-amino-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethylbutan-2-ol has a molecular weight of 241.31 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 171161491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).