(3R)-3-amino-2,2-difluoro-3-(2,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride

C12H18ClF2NO4 — CID 171239383

IUPAC(3R)-3-amino-2,2-difluoro-3-(2,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride
SMILESCOc1cc(OC)c([C@@H](N)C(F)(F)CO)cc1OC.Cl
InChIInChI=1S/C12H17F2NO4.ClH/c1-17-8-5-10(19-3)9(18-2)4-7(8)11(15)12(13,14)6-16;/h4-5,11,16H,6,15H2,1-3H3;1H/t11-;/m1./s1
InChIKeyXZEUDOUWDCMWRY-RFVHGSKJSA-N
MW313.73 g/mol
LogP1.76
Rot. Bonds6

About (3R)-3-amino-2,2-difluoro-3-(2,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride

(3R)-3-amino-2,2-difluoro-3-(2,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride (PubChem CID 171239383) has the molecular formula C12H18ClF2NO4 and a molecular weight of 313.73 g/mol. Its IUPAC name is (3R)-3-amino-2,2-difluoro-3-(2,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3R)-3-amino-2,2-difluoro-3-(2,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride
PubChem CID171239383
Molecular FormulaC12H18ClF2NO4
Molecular Weight313.73 g/mol
Exact Mass313.09
IUPAC Name(3R)-3-amino-2,2-difluoro-3-(2,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride
SMILESCOc1cc(OC)c([C@@H](N)C(F)(F)CO)cc1OC.Cl
InChIInChI=1S/C12H17F2NO4.ClH/c1-17-8-5-10(19-3)9(18-2)4-7(8)11(15)12(13,14)6-16;/h4-5,11,16H,6,15H2,1-3H3;1H/t11-;/m1./s1
InChIKeyXZEUDOUWDCMWRY-RFVHGSKJSA-N
XLogP1.76
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.73
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-amino-2,2-difluoro-3-(2-fluoro-4,5-dimethoxyphenyl)propan-1-ol
CID 171251040
(3R)-3-amino-3-(4-bromo-2,5-dimethoxyphenyl)-2,2-difluoropropan-1-ol
CID 171244525
4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-methoxyphenol;hydrochloride
CID 171246564
(3R)-3-amino-2,2-difluoro-3-(2-methoxyphenyl)propan-1-ol
CID 171239731
(3S)-3-amino-3-(2,6-dimethoxy-4-methylphenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171251684
(3S)-3-amino-2,2-difluoro-3-(3,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride
CID 171246127
(3S)-3-amino-2,2-difluoro-3-(2-fluoro-3-methoxyphenyl)propan-1-ol;hydrochloride
CID 171248235
2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-fluoro-6-methoxyphenol
CID 171256039
(3S)-3-amino-3-(4-ethoxy-3-methoxyphenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171250430
2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-methoxyphenol
CID 171243718
(1R)-2,2-dimethyl-1-(2,4,5-trimethoxyphenyl)propan-1-amine
CID 171246095
(3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)-2,2-difluoropropan-1-ol
CID 171240329

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-2,2-difluoro-3-(2,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride?
The IUPAC name of (3R)-3-amino-2,2-difluoro-3-(2,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride (CID 171239383) is (3R)-3-amino-2,2-difluoro-3-(2,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride.
What is the SMILES notation for (3R)-3-amino-2,2-difluoro-3-(2,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride?
The canonical SMILES for (3R)-3-amino-2,2-difluoro-3-(2,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride is COc1cc(OC)c([C@@H](N)C(F)(F)CO)cc1OC.Cl.
What is the InChIKey of (3R)-3-amino-2,2-difluoro-3-(2,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride?
The InChIKey is XZEUDOUWDCMWRY-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H17F2NO4.ClH/c1-17-8-5-10(19-3)9(18-2)4-7(8)11(15)12(13,14)6-16;/h4-5,11,16H,6,15H2,1-3H3;1H/t11-;/m1./s1.
What are the key properties of (3R)-3-amino-2,2-difluoro-3-(2,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride?
(3R)-3-amino-2,2-difluoro-3-(2,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride has a molecular weight of 313.73 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-2,2-difluoro-3-(2,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride is sourced from PubChem (CID 171239383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).