(3S)-3-amino-3-(2,6-dimethoxy-4-methylphenyl)-2,2-difluoropropan-1-ol;hydrochloride

C12H18ClF2NO3 — CID 171251684

IUPAC(3S)-3-amino-3-(2,6-dimethoxy-4-methylphenyl)-2,2-difluoropropan-1-ol;hydrochloride
SMILESCOc1cc(C)cc(OC)c1[C@H](N)C(F)(F)CO.Cl
InChIInChI=1S/C12H17F2NO3.ClH/c1-7-4-8(17-2)10(9(5-7)18-3)11(15)12(13,14)6-16;/h4-5,11,16H,6,15H2,1-3H3;1H/t11-;/m0./s1
InChIKeyZOGOZSBJDTWDKX-MERQFXBCSA-N
MW297.73 g/mol
LogP2.06
Rot. Bonds5

About (3S)-3-amino-3-(2,6-dimethoxy-4-methylphenyl)-2,2-difluoropropan-1-ol;hydrochloride

(3S)-3-amino-3-(2,6-dimethoxy-4-methylphenyl)-2,2-difluoropropan-1-ol;hydrochloride (PubChem CID 171251684) has the molecular formula C12H18ClF2NO3 and a molecular weight of 297.73 g/mol. Its IUPAC name is (3S)-3-amino-3-(2,6-dimethoxy-4-methylphenyl)-2,2-difluoropropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-3-(2,6-dimethoxy-4-methylphenyl)-2,2-difluoropropan-1-ol;hydrochloride
PubChem CID171251684
Molecular FormulaC12H18ClF2NO3
Molecular Weight297.73 g/mol
Exact Mass297.09
IUPAC Name(3S)-3-amino-3-(2,6-dimethoxy-4-methylphenyl)-2,2-difluoropropan-1-ol;hydrochloride
SMILESCOc1cc(C)cc(OC)c1[C@H](N)C(F)(F)CO.Cl
InChIInChI=1S/C12H17F2NO3.ClH/c1-7-4-8(17-2)10(9(5-7)18-3)11(15)12(13,14)6-16;/h4-5,11,16H,6,15H2,1-3H3;1H/t11-;/m0./s1
InChIKeyZOGOZSBJDTWDKX-MERQFXBCSA-N
XLogP2.06
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.73
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-3-amino-3-(2,6-dimethoxy-4-methylphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171244939
(3R)-3-amino-2,2-difluoro-3-(2,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride
CID 171239383
(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-4,5-dimethoxyphenyl)propan-1-ol
CID 171251040
(1S)-1-(2,6-dimethoxy-4-methylphenyl)-3,3,3-trifluoropropan-1-amine
CID 171235561
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
(3R)-3-amino-2,2-difluoro-3-(2-methoxynaphthalen-1-yl)propan-1-ol
CID 171243959
(3R)-3-amino-2,2-difluoro-3-(4-fluoro-3-methoxyphenyl)propan-1-ol
CID 171241583
(3R)-3-amino-3-(4-bromo-2,5-dimethoxyphenyl)-2,2-difluoropropan-1-ol
CID 171244525
2-amino-2-(2-methoxy-4,6-dimethylphenyl)ethanol
CID 77129779
(3R)-3-amino-3-(3,5-dimethoxyphenyl)-2,2-difluoropropan-1-ol
CID 171239433

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(2,6-dimethoxy-4-methylphenyl)-2,2-difluoropropan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-amino-3-(2,6-dimethoxy-4-methylphenyl)-2,2-difluoropropan-1-ol;hydrochloride (CID 171251684) is (3S)-3-amino-3-(2,6-dimethoxy-4-methylphenyl)-2,2-difluoropropan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-amino-3-(2,6-dimethoxy-4-methylphenyl)-2,2-difluoropropan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-amino-3-(2,6-dimethoxy-4-methylphenyl)-2,2-difluoropropan-1-ol;hydrochloride is COc1cc(C)cc(OC)c1[C@H](N)C(F)(F)CO.Cl.
What is the InChIKey of (3S)-3-amino-3-(2,6-dimethoxy-4-methylphenyl)-2,2-difluoropropan-1-ol;hydrochloride?
The InChIKey is ZOGOZSBJDTWDKX-MERQFXBCSA-N. The full InChI is InChI=1S/C12H17F2NO3.ClH/c1-7-4-8(17-2)10(9(5-7)18-3)11(15)12(13,14)6-16;/h4-5,11,16H,6,15H2,1-3H3;1H/t11-;/m0./s1.
What are the key properties of (3S)-3-amino-3-(2,6-dimethoxy-4-methylphenyl)-2,2-difluoropropan-1-ol;hydrochloride?
(3S)-3-amino-3-(2,6-dimethoxy-4-methylphenyl)-2,2-difluoropropan-1-ol;hydrochloride has a molecular weight of 297.73 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(2,6-dimethoxy-4-methylphenyl)-2,2-difluoropropan-1-ol;hydrochloride is sourced from PubChem (CID 171251684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).