(3S)-3-amino-2,2-difluoro-3-(2-fluoro-4,5-dimethoxyphenyl)propan-1-ol

C11H14F3NO3 — CID 171251040

IUPAC(3S)-3-amino-2,2-difluoro-3-(2-fluoro-4,5-dimethoxyphenyl)propan-1-ol
SMILESCOc1cc(F)c([C@H](N)C(F)(F)CO)cc1OC
InChIInChI=1S/C11H14F3NO3/c1-17-8-3-6(7(12)4-9(8)18-2)10(15)11(13,14)5-16/h3-4,10,16H,5,15H2,1-2H3/t10-/m0/s1
InChIKeyWYDHFIUKUARYKM-JTQLQIEISA-N
MW265.23 g/mol
LogP1.47
Rot. Bonds5

About (3S)-3-amino-2,2-difluoro-3-(2-fluoro-4,5-dimethoxyphenyl)propan-1-ol

(3S)-3-amino-2,2-difluoro-3-(2-fluoro-4,5-dimethoxyphenyl)propan-1-ol (PubChem CID 171251040) has the molecular formula C11H14F3NO3 and a molecular weight of 265.23 g/mol. Its IUPAC name is (3S)-3-amino-2,2-difluoro-3-(2-fluoro-4,5-dimethoxyphenyl)propan-1-ol.

Molecular Properties

Compound Name(3S)-3-amino-2,2-difluoro-3-(2-fluoro-4,5-dimethoxyphenyl)propan-1-ol
PubChem CID171251040
Molecular FormulaC11H14F3NO3
Molecular Weight265.23 g/mol
Exact Mass265.09
IUPAC Name(3S)-3-amino-2,2-difluoro-3-(2-fluoro-4,5-dimethoxyphenyl)propan-1-ol
SMILESCOc1cc(F)c([C@H](N)C(F)(F)CO)cc1OC
InChIInChI=1S/C11H14F3NO3/c1-17-8-3-6(7(12)4-9(8)18-2)10(15)11(13,14)5-16/h3-4,10,16H,5,15H2,1-2H3/t10-/m0/s1
InChIKeyWYDHFIUKUARYKM-JTQLQIEISA-N
XLogP1.47
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-amino-2,2-difluoro-3-(2,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride
CID 171239383
(3R)-3-amino-3-(4-bromo-2,5-dimethoxyphenyl)-2,2-difluoropropan-1-ol
CID 171244525
2,2,3,3,3-pentafluoro-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-amine
CID 62867617
(1R)-2,2,3,3,3-pentafluoro-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-amine
CID 171312665
2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-fluoro-6-methoxyphenol
CID 171256039
(3R)-3-amino-2,2-difluoro-3-(2-methoxyphenyl)propan-1-ol
CID 171239731
(3R)-3-amino-2,2-difluoro-3-(4-fluoro-3-methoxyphenyl)propan-1-ol
CID 171241583
(3S)-3-amino-2,2-difluoro-3-(2-fluoro-3-methoxyphenyl)propan-1-ol;hydrochloride
CID 171248235
4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-methoxyphenol;hydrochloride
CID 171246564
2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-methoxyphenol
CID 171243718
(3R)-3-amino-3-(2,5-difluorophenyl)-2,2-difluoropropan-1-ol
CID 131518371
(3S)-3-amino-3-(2,5-difluorophenyl)-2,2-difluoropropan-1-ol
CID 131266456

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-2,2-difluoro-3-(2-fluoro-4,5-dimethoxyphenyl)propan-1-ol?
The IUPAC name of (3S)-3-amino-2,2-difluoro-3-(2-fluoro-4,5-dimethoxyphenyl)propan-1-ol (CID 171251040) is (3S)-3-amino-2,2-difluoro-3-(2-fluoro-4,5-dimethoxyphenyl)propan-1-ol.
What is the SMILES notation for (3S)-3-amino-2,2-difluoro-3-(2-fluoro-4,5-dimethoxyphenyl)propan-1-ol?
The canonical SMILES for (3S)-3-amino-2,2-difluoro-3-(2-fluoro-4,5-dimethoxyphenyl)propan-1-ol is COc1cc(F)c([C@H](N)C(F)(F)CO)cc1OC.
What is the InChIKey of (3S)-3-amino-2,2-difluoro-3-(2-fluoro-4,5-dimethoxyphenyl)propan-1-ol?
The InChIKey is WYDHFIUKUARYKM-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14F3NO3/c1-17-8-3-6(7(12)4-9(8)18-2)10(15)11(13,14)5-16/h3-4,10,16H,5,15H2,1-2H3/t10-/m0/s1.
What are the key properties of (3S)-3-amino-2,2-difluoro-3-(2-fluoro-4,5-dimethoxyphenyl)propan-1-ol?
(3S)-3-amino-2,2-difluoro-3-(2-fluoro-4,5-dimethoxyphenyl)propan-1-ol has a molecular weight of 265.23 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-2,2-difluoro-3-(2-fluoro-4,5-dimethoxyphenyl)propan-1-ol is sourced from PubChem (CID 171251040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).