(3S)-3-amino-3-(4-ethoxy-3-methoxyphenyl)-2,2-difluoropropan-1-ol;hydrochloride

C12H18ClF2NO3 — CID 171250430

IUPAC(3S)-3-amino-3-(4-ethoxy-3-methoxyphenyl)-2,2-difluoropropan-1-ol;hydrochloride
SMILESCCOc1ccc([C@H](N)C(F)(F)CO)cc1OC.Cl
InChIInChI=1S/C12H17F2NO3.ClH/c1-3-18-9-5-4-8(6-10(9)17-2)11(15)12(13,14)7-16;/h4-6,11,16H,3,7,15H2,1-2H3;1H/t11-;/m0./s1
InChIKeyMHSJAXPWGAPXSV-MERQFXBCSA-N
MW297.73 g/mol
LogP2.14
Rot. Bonds6

About (3S)-3-amino-3-(4-ethoxy-3-methoxyphenyl)-2,2-difluoropropan-1-ol;hydrochloride

(3S)-3-amino-3-(4-ethoxy-3-methoxyphenyl)-2,2-difluoropropan-1-ol;hydrochloride (PubChem CID 171250430) has the molecular formula C12H18ClF2NO3 and a molecular weight of 297.73 g/mol. Its IUPAC name is (3S)-3-amino-3-(4-ethoxy-3-methoxyphenyl)-2,2-difluoropropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-3-(4-ethoxy-3-methoxyphenyl)-2,2-difluoropropan-1-ol;hydrochloride
PubChem CID171250430
Molecular FormulaC12H18ClF2NO3
Molecular Weight297.73 g/mol
Exact Mass297.09
IUPAC Name(3S)-3-amino-3-(4-ethoxy-3-methoxyphenyl)-2,2-difluoropropan-1-ol;hydrochloride
SMILESCCOc1ccc([C@H](N)C(F)(F)CO)cc1OC.Cl
InChIInChI=1S/C12H17F2NO3.ClH/c1-3-18-9-5-4-8(6-10(9)17-2)11(15)12(13,14)7-16;/h4-6,11,16H,3,7,15H2,1-2H3;1H/t11-;/m0./s1
InChIKeyMHSJAXPWGAPXSV-MERQFXBCSA-N
XLogP2.14
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.73
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-ethoxyphenol;hydrochloride
CID 171246598
(1R)-1-(4-ethoxy-3-methoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171250432
(3R)-3-amino-2,2-difluoro-3-(4-fluoro-3-methoxyphenyl)propan-1-ol
CID 171241583
2-amino-2-(4-ethoxy-3-methoxyphenyl)ethanol
CID 77128086
(3S)-3-(4-ethoxy-3-methoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171177632
(3S)-3-amino-2,2-difluoro-3-(3,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride
CID 171246127
(1R)-1-(4-ethoxy-3-methoxyphenyl)propan-1-amine;hydrochloride
CID 171212219
(3R)-3-amino-2,2-difluoro-3-(2,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride
CID 171239383
(4S)-4-amino-4-(4-ethoxy-3-methoxyphenyl)butan-1-ol;hydrochloride
CID 171231868
(3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propan-1-ol;hydrochloride
CID 171239899
(3R)-3-amino-3-(3-ethoxyphenyl)-2,2-difluoropropan-1-ol
CID 171241497
(3S)-3-amino-3-(2-ethoxyphenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171247121

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(4-ethoxy-3-methoxyphenyl)-2,2-difluoropropan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-amino-3-(4-ethoxy-3-methoxyphenyl)-2,2-difluoropropan-1-ol;hydrochloride (CID 171250430) is (3S)-3-amino-3-(4-ethoxy-3-methoxyphenyl)-2,2-difluoropropan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-amino-3-(4-ethoxy-3-methoxyphenyl)-2,2-difluoropropan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-amino-3-(4-ethoxy-3-methoxyphenyl)-2,2-difluoropropan-1-ol;hydrochloride is CCOc1ccc([C@H](N)C(F)(F)CO)cc1OC.Cl.
What is the InChIKey of (3S)-3-amino-3-(4-ethoxy-3-methoxyphenyl)-2,2-difluoropropan-1-ol;hydrochloride?
The InChIKey is MHSJAXPWGAPXSV-MERQFXBCSA-N. The full InChI is InChI=1S/C12H17F2NO3.ClH/c1-3-18-9-5-4-8(6-10(9)17-2)11(15)12(13,14)7-16;/h4-6,11,16H,3,7,15H2,1-2H3;1H/t11-;/m0./s1.
What are the key properties of (3S)-3-amino-3-(4-ethoxy-3-methoxyphenyl)-2,2-difluoropropan-1-ol;hydrochloride?
(3S)-3-amino-3-(4-ethoxy-3-methoxyphenyl)-2,2-difluoropropan-1-ol;hydrochloride has a molecular weight of 297.73 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(4-ethoxy-3-methoxyphenyl)-2,2-difluoropropan-1-ol;hydrochloride is sourced from PubChem (CID 171250430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).