ethyl (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2,2-difluoropropanoate;hydrochloride

C12H15Cl2F2NO3 — CID 171251366

IUPACethyl (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2,2-difluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1cc(Cl)ccc1OC.Cl
InChIInChI=1S/C12H14ClF2NO3.ClH/c1-3-19-11(17)12(14,15)10(16)8-6-7(13)4-5-9(8)18-2;/h4-6,10H,3,16H2,1-2H3;1H/t10-;/m0./s1
InChIKeyQDFCCPLXTKQQCK-PPHPATTJSA-N
MW330.16 g/mol
LogP2.97
Rot. Bonds5

About ethyl (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2,2-difluoropropanoate;hydrochloride

ethyl (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2,2-difluoropropanoate;hydrochloride (PubChem CID 171251366) has the molecular formula C12H15Cl2F2NO3 and a molecular weight of 330.16 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2,2-difluoropropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2,2-difluoropropanoate;hydrochloride
PubChem CID171251366
Molecular FormulaC12H15Cl2F2NO3
Molecular Weight330.16 g/mol
Exact Mass329.04
IUPAC Nameethyl (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2,2-difluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1cc(Cl)ccc1OC.Cl
InChIInChI=1S/C12H14ClF2NO3.ClH/c1-3-19-11(17)12(14,15)10(16)8-6-7(13)4-5-9(8)18-2;/h4-6,10H,3,16H2,1-2H3;1H/t10-;/m0./s1
InChIKeyQDFCCPLXTKQQCK-PPHPATTJSA-N
XLogP2.97
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.16
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-3-amino-3-(5-chloro-2-fluorophenyl)-2,2-difluoropropanoate;hydrochloride
CID 171247068
ethyl (3S)-3-amino-3-(5-bromo-2-methoxyphenyl)-2,2-difluoropropanoate
CID 171246879
ethyl (3S)-3-amino-3-(5-chloro-2-nitrophenyl)-2,2-difluoropropanoate
CID 171248480
(1R)-1-(5-chloro-2-methoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171244636
ethyl (3S)-3-amino-3-(2,4-dimethoxyphenyl)-2,2-difluoropropanoate
CID 171246682
ethyl (3S)-3-amino-2,2-difluoro-3-(4-hydroxy-2-methoxyphenyl)propanoate
CID 171246553
ethyl (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2-fluoropropanoate
CID 171251378
1-(5-chloro-2-methoxyphenyl)-2,2,2-trifluoroethanamine
CID 66511237
(1R)-1-(5-chloro-2-methoxyphenyl)-2,2,2-trifluoroethanamine
CID 56971852
ethyl (3R)-3-amino-3-(2,6-dimethoxy-4-methylphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171244939
ethyl (3S)-3-amino-2,2-difluoro-3-(2-fluoro-4-methoxyphenyl)propanoate
CID 171246292
ethyl (3S)-3-amino-2,2-difluoro-3-(2,4,5-trifluorophenyl)propanoate;hydrochloride
CID 171249723

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2,2-difluoropropanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2,2-difluoropropanoate;hydrochloride (CID 171251366) is ethyl (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2,2-difluoropropanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2,2-difluoropropanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2,2-difluoropropanoate;hydrochloride is CCOC(=O)C(F)(F)[C@@H](N)c1cc(Cl)ccc1OC.Cl.
What is the InChIKey of ethyl (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2,2-difluoropropanoate;hydrochloride?
The InChIKey is QDFCCPLXTKQQCK-PPHPATTJSA-N. The full InChI is InChI=1S/C12H14ClF2NO3.ClH/c1-3-19-11(17)12(14,15)10(16)8-6-7(13)4-5-9(8)18-2;/h4-6,10H,3,16H2,1-2H3;1H/t10-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2,2-difluoropropanoate;hydrochloride?
ethyl (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2,2-difluoropropanoate;hydrochloride has a molecular weight of 330.16 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2,2-difluoropropanoate;hydrochloride is sourced from PubChem (CID 171251366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).