ethyl (3R)-3-amino-3-(4-cyanophenyl)-2,2-difluoropropanoate;hydrochloride

C12H13ClF2N2O2 — CID 171238868

IUPACethyl (3R)-3-amino-3-(4-cyanophenyl)-2,2-difluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@H](N)c1ccc(C#N)cc1.Cl
InChIInChI=1S/C12H12F2N2O2.ClH/c1-2-18-11(17)12(13,14)10(16)9-5-3-8(7-15)4-6-9;/h3-6,10H,2,16H2,1H3;1H/t10-;/m1./s1
InChIKeyZISBBZZZEMNTCI-HNCPQSOCSA-N
MW290.70 g/mol
LogP2.18
Rot. Bonds4

About ethyl (3R)-3-amino-3-(4-cyanophenyl)-2,2-difluoropropanoate;hydrochloride

ethyl (3R)-3-amino-3-(4-cyanophenyl)-2,2-difluoropropanoate;hydrochloride (PubChem CID 171238868) has the molecular formula C12H13ClF2N2O2 and a molecular weight of 290.70 g/mol. Its IUPAC name is ethyl (3R)-3-amino-3-(4-cyanophenyl)-2,2-difluoropropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3R)-3-amino-3-(4-cyanophenyl)-2,2-difluoropropanoate;hydrochloride
PubChem CID171238868
Molecular FormulaC12H13ClF2N2O2
Molecular Weight290.70 g/mol
Exact Mass290.06
IUPAC Nameethyl (3R)-3-amino-3-(4-cyanophenyl)-2,2-difluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@H](N)c1ccc(C#N)cc1.Cl
InChIInChI=1S/C12H12F2N2O2.ClH/c1-2-18-11(17)12(13,14)10(16)9-5-3-8(7-15)4-6-9;/h3-6,10H,2,16H2,1H3;1H/t10-;/m1./s1
InChIKeyZISBBZZZEMNTCI-HNCPQSOCSA-N
XLogP2.18
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.70
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-3-amino-3-(4-ethoxyphenyl)-2,2-difluoropropanoate
CID 171246535
ethyl (3S)-3-amino-3-(4-tert-butylphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171246981
4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid;hydrochloride
CID 171245566
4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid
CID 171245565
ethyl (3S)-3-amino-3-(5-cyano-2-hydroxyphenyl)-2,2-difluoropropanoate
CID 171257427
ethyl (3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoate
CID 171239890
ethyl (3R)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoate
CID 171238892
ethyl (3R)-3-amino-2,2-difluoro-3-(4-methylsulfanylphenyl)propanoate
CID 171243874
ethyl (3S)-3-amino-2,2-difluoro-3-(4-methylsulfanylphenyl)propanoate
CID 171250605
ethyl (3S)-3-amino-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 171251286
ethyl (3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-methylphenyl)propanoate;hydrochloride
CID 171247769
ethyl (3R)-3-amino-2,2-difluoro-3-naphthalen-2-ylpropanoate;hydrochloride
CID 171240057

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-3-(4-cyanophenyl)-2,2-difluoropropanoate;hydrochloride?
The IUPAC name of ethyl (3R)-3-amino-3-(4-cyanophenyl)-2,2-difluoropropanoate;hydrochloride (CID 171238868) is ethyl (3R)-3-amino-3-(4-cyanophenyl)-2,2-difluoropropanoate;hydrochloride.
What is the SMILES notation for ethyl (3R)-3-amino-3-(4-cyanophenyl)-2,2-difluoropropanoate;hydrochloride?
The canonical SMILES for ethyl (3R)-3-amino-3-(4-cyanophenyl)-2,2-difluoropropanoate;hydrochloride is CCOC(=O)C(F)(F)[C@H](N)c1ccc(C#N)cc1.Cl.
What is the InChIKey of ethyl (3R)-3-amino-3-(4-cyanophenyl)-2,2-difluoropropanoate;hydrochloride?
The InChIKey is ZISBBZZZEMNTCI-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H12F2N2O2.ClH/c1-2-18-11(17)12(13,14)10(16)9-5-3-8(7-15)4-6-9;/h3-6,10H,2,16H2,1H3;1H/t10-;/m1./s1.
What are the key properties of ethyl (3R)-3-amino-3-(4-cyanophenyl)-2,2-difluoropropanoate;hydrochloride?
ethyl (3R)-3-amino-3-(4-cyanophenyl)-2,2-difluoropropanoate;hydrochloride has a molecular weight of 290.70 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-3-(4-cyanophenyl)-2,2-difluoropropanoate;hydrochloride is sourced from PubChem (CID 171238868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).