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

C12H18ClF2NO4 — CID 171246127

IUPAC(3S)-3-amino-2,2-difluoro-3-(3,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride
SMILESCOc1cc([C@H](N)C(F)(F)CO)cc(OC)c1OC.Cl
InChIInChI=1S/C12H17F2NO4.ClH/c1-17-8-4-7(11(15)12(13,14)6-16)5-9(18-2)10(8)19-3;/h4-5,11,16H,6,15H2,1-3H3;1H/t11-;/m0./s1
InChIKeyHTLDMGVVWUISNG-MERQFXBCSA-N
MW313.73 g/mol
LogP1.76
Rot. Bonds6

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

(3S)-3-amino-2,2-difluoro-3-(3,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride (PubChem CID 171246127) has the molecular formula C12H18ClF2NO4 and a molecular weight of 313.73 g/mol. Its IUPAC name is (3S)-3-amino-2,2-difluoro-3-(3,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-2,2-difluoro-3-(3,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride
PubChem CID171246127
Molecular FormulaC12H18ClF2NO4
Molecular Weight313.73 g/mol
Exact Mass313.09
IUPAC Name(3S)-3-amino-2,2-difluoro-3-(3,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride
SMILESCOc1cc([C@H](N)C(F)(F)CO)cc(OC)c1OC.Cl
InChIInChI=1S/C12H17F2NO4.ClH/c1-17-8-4-7(11(15)12(13,14)6-16)5-9(18-2)10(8)19-3;/h4-5,11,16H,6,15H2,1-3H3;1H/t11-;/m0./s1
InChIKeyHTLDMGVVWUISNG-MERQFXBCSA-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

(1S)-2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 66512237
(3R)-3-amino-2,2-difluoro-3-(4-fluoro-3-methoxyphenyl)propan-1-ol
CID 171241583
(3R)-3-amino-3-(3,5-dimethoxyphenyl)-2,2-difluoropropan-1-ol
CID 171239433
(3S)-3-amino-3-(4-ethoxy-3-methoxyphenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171250430
(3R)-3-amino-2,2-difluoro-3-(2,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride
CID 171239383
ethyl (3S)-3-amino-2,2-difluoro-3-(3,4,5-trimethoxyphenyl)propanoate;hydrochloride
CID 171246116
(3S)-3-amino-3-(2,6-dimethoxy-4-methylphenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171251684
4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-methoxy-6-nitrophenol
CID 171249105
(3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propan-1-ol;hydrochloride
CID 171239899
(3S)-3-amino-2,2-difluoro-3-(2-fluoro-4,5-dimethoxyphenyl)propan-1-ol
CID 171251040
(3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)-2,2-difluoropropan-1-ol
CID 171240329
4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-methoxyphenol;hydrochloride
CID 171246564

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-2,2-difluoro-3-(3,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-amino-2,2-difluoro-3-(3,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride (CID 171246127) is (3S)-3-amino-2,2-difluoro-3-(3,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-amino-2,2-difluoro-3-(3,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-amino-2,2-difluoro-3-(3,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride is COc1cc([C@H](N)C(F)(F)CO)cc(OC)c1OC.Cl.
What is the InChIKey of (3S)-3-amino-2,2-difluoro-3-(3,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride?
The InChIKey is HTLDMGVVWUISNG-MERQFXBCSA-N. The full InChI is InChI=1S/C12H17F2NO4.ClH/c1-17-8-4-7(11(15)12(13,14)6-16)5-9(18-2)10(8)19-3;/h4-5,11,16H,6,15H2,1-3H3;1H/t11-;/m0./s1.
What are the key properties of (3S)-3-amino-2,2-difluoro-3-(3,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride?
(3S)-3-amino-2,2-difluoro-3-(3,4,5-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 (3S)-3-amino-2,2-difluoro-3-(3,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride is sourced from PubChem (CID 171246127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).