ethyl (3S)-3-amino-2,2-difluoro-3-[2-(trifluoromethyl)phenyl]propanoate;hydrochloride

C12H13ClF5NO2 — CID 171248576

IUPACethyl (3S)-3-amino-2,2-difluoro-3-[2-(trifluoromethyl)phenyl]propanoate;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1ccccc1C(F)(F)F.Cl
InChIInChI=1S/C12H12F5NO2.ClH/c1-2-20-10(19)11(13,14)9(18)7-5-3-4-6-8(7)12(15,16)17;/h3-6,9H,2,18H2,1H3;1H/t9-;/m0./s1
InChIKeyYEOTUGFVEREYQY-FVGYRXGTSA-N
MW333.68 g/mol
LogP3.33
Rot. Bonds4

About ethyl (3S)-3-amino-2,2-difluoro-3-[2-(trifluoromethyl)phenyl]propanoate;hydrochloride

ethyl (3S)-3-amino-2,2-difluoro-3-[2-(trifluoromethyl)phenyl]propanoate;hydrochloride (PubChem CID 171248576) has the molecular formula C12H13ClF5NO2 and a molecular weight of 333.68 g/mol. Its IUPAC name is ethyl (3S)-3-amino-2,2-difluoro-3-[2-(trifluoromethyl)phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-2,2-difluoro-3-[2-(trifluoromethyl)phenyl]propanoate;hydrochloride
PubChem CID171248576
Molecular FormulaC12H13ClF5NO2
Molecular Weight333.68 g/mol
Exact Mass333.06
IUPAC Nameethyl (3S)-3-amino-2,2-difluoro-3-[2-(trifluoromethyl)phenyl]propanoate;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1ccccc1C(F)(F)F.Cl
InChIInChI=1S/C12H12F5NO2.ClH/c1-2-20-10(19)11(13,14)9(18)7-5-3-4-6-8(7)12(15,16)17;/h3-6,9H,2,18H2,1H3;1H/t9-;/m0./s1
InChIKeyYEOTUGFVEREYQY-FVGYRXGTSA-N
XLogP3.33
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.68
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxyphenyl)propanoate;hydrochloride
CID 171239923
ethyl (3R)-3-amino-3-[2-(trifluoromethyl)phenyl]propanoate
CID 29059632
ethyl (3R)-3-amino-2,2-difluoro-3-[2-fluoro-6-(trifluoromethyl)phenyl]propanoate
CID 171242247
ethyl 2,3-dihydroxy-3-[2-(trifluoromethyl)phenyl]propanoate
CID 171866347
ethyl (3S)-3-amino-2,2-difluoro-3-(5-methylfuran-2-yl)propanoate;hydrochloride
CID 171250473
ethyl (3S)-3-amino-2,2-difluoro-3-(2,4,5-trifluorophenyl)propanoate;hydrochloride
CID 171249723
ethyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171246311
ethyl (3S)-3-amino-3-(5-chloro-2-fluorophenyl)-2,2-difluoropropanoate;hydrochloride
CID 171247068
ethyl (3S)-3-amino-2,2-difluoro-3-(1H-indol-3-yl)propanoate
CID 171245503
ethyl (3R)-3-amino-2,2-difluoro-3-naphthalen-2-ylpropanoate;hydrochloride
CID 171240057
ethyl (3S)-3-amino-3-(3-cyano-2-hydroxyphenyl)-2,2-difluoropropanoate
CID 171259237
ethyl (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171251366

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-2,2-difluoro-3-[2-(trifluoromethyl)phenyl]propanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-2,2-difluoro-3-[2-(trifluoromethyl)phenyl]propanoate;hydrochloride (CID 171248576) is ethyl (3S)-3-amino-2,2-difluoro-3-[2-(trifluoromethyl)phenyl]propanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-2,2-difluoro-3-[2-(trifluoromethyl)phenyl]propanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-2,2-difluoro-3-[2-(trifluoromethyl)phenyl]propanoate;hydrochloride is CCOC(=O)C(F)(F)[C@@H](N)c1ccccc1C(F)(F)F.Cl.
What is the InChIKey of ethyl (3S)-3-amino-2,2-difluoro-3-[2-(trifluoromethyl)phenyl]propanoate;hydrochloride?
The InChIKey is YEOTUGFVEREYQY-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H12F5NO2.ClH/c1-2-20-10(19)11(13,14)9(18)7-5-3-4-6-8(7)12(15,16)17;/h3-6,9H,2,18H2,1H3;1H/t9-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-2,2-difluoro-3-[2-(trifluoromethyl)phenyl]propanoate;hydrochloride?
ethyl (3S)-3-amino-2,2-difluoro-3-[2-(trifluoromethyl)phenyl]propanoate;hydrochloride has a molecular weight of 333.68 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-2,2-difluoro-3-[2-(trifluoromethyl)phenyl]propanoate;hydrochloride is sourced from PubChem (CID 171248576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).