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

C12H18FNO2 — CID 171242892

IUPAC(3S)-3-amino-3-(2-fluoro-5-methoxyphenyl)-2,2-dimethylpropan-1-ol
SMILESCOc1ccc(F)c([C@@H](N)C(C)(C)CO)c1
InChIInChI=1S/C12H18FNO2/c1-12(2,7-15)11(14)9-6-8(16-3)4-5-10(9)13/h4-6,11,15H,7,14H2,1-3H3/t11-/m1/s1
InChIKeyWSQGRKFLLOYKHT-LLVKDONJSA-N
MW227.28 g/mol
LogP1.85
Rot. Bonds4

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

(3S)-3-amino-3-(2-fluoro-5-methoxyphenyl)-2,2-dimethylpropan-1-ol (PubChem CID 171242892) has the molecular formula C12H18FNO2 and a molecular weight of 227.28 g/mol. Its IUPAC name is (3S)-3-amino-3-(2-fluoro-5-methoxyphenyl)-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name(3S)-3-amino-3-(2-fluoro-5-methoxyphenyl)-2,2-dimethylpropan-1-ol
PubChem CID171242892
Molecular FormulaC12H18FNO2
Molecular Weight227.28 g/mol
Exact Mass227.13
IUPAC Name(3S)-3-amino-3-(2-fluoro-5-methoxyphenyl)-2,2-dimethylpropan-1-ol
SMILESCOc1ccc(F)c([C@@H](N)C(C)(C)CO)c1
InChIInChI=1S/C12H18FNO2/c1-12(2,7-15)11(14)9-6-8(16-3)4-5-10(9)13/h4-6,11,15H,7,14H2,1-3H3/t11-/m1/s1
InChIKeyWSQGRKFLLOYKHT-LLVKDONJSA-N
XLogP1.85
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-amino-3-(2-fluoro-4-methoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171246300
(3R)-3-amino-3-(5-chloro-2-fluorophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171247074
(1R)-2,2,2-trifluoro-1-(2-fluoro-5-methoxyphenyl)ethanamine;hydrochloride
CID 171242886
(2R)-2-amino-2-(2-fluoro-5-methoxyphenyl)ethanol;hydrochloride
CID 171229266
(3S)-3-amino-3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride
CID 171242854
(1S,2R)-1-amino-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 171161491
(3S)-3-amino-3-(5-methoxy-1H-indol-3-yl)-2,2-dimethylpropan-1-ol
CID 171246174
(1S)-1-(2-fluoro-5-methoxyphenyl)ethanamine
CID 55253284
(4R)-4-amino-4-(2-fluoro-5-methoxyphenyl)butan-1-ol;hydrochloride
CID 171209672
(3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-ol
CID 171244642
(3S)-3-amino-3-(2-fluorophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171239204
(3R)-3-amino-2,2-dimethyl-3-(2,3,4-trifluorophenyl)propan-1-ol
CID 131473038

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(2-fluoro-5-methoxyphenyl)-2,2-dimethylpropan-1-ol?
The IUPAC name of (3S)-3-amino-3-(2-fluoro-5-methoxyphenyl)-2,2-dimethylpropan-1-ol (CID 171242892) is (3S)-3-amino-3-(2-fluoro-5-methoxyphenyl)-2,2-dimethylpropan-1-ol.
What is the SMILES notation for (3S)-3-amino-3-(2-fluoro-5-methoxyphenyl)-2,2-dimethylpropan-1-ol?
The canonical SMILES for (3S)-3-amino-3-(2-fluoro-5-methoxyphenyl)-2,2-dimethylpropan-1-ol is COc1ccc(F)c([C@@H](N)C(C)(C)CO)c1.
What is the InChIKey of (3S)-3-amino-3-(2-fluoro-5-methoxyphenyl)-2,2-dimethylpropan-1-ol?
The InChIKey is WSQGRKFLLOYKHT-LLVKDONJSA-N. The full InChI is InChI=1S/C12H18FNO2/c1-12(2,7-15)11(14)9-6-8(16-3)4-5-10(9)13/h4-6,11,15H,7,14H2,1-3H3/t11-/m1/s1.
What are the key properties of (3S)-3-amino-3-(2-fluoro-5-methoxyphenyl)-2,2-dimethylpropan-1-ol?
(3S)-3-amino-3-(2-fluoro-5-methoxyphenyl)-2,2-dimethylpropan-1-ol has a molecular weight of 227.28 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(2-fluoro-5-methoxyphenyl)-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 171242892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).