ethyl (3S)-3-amino-3-(2,6-difluoro-3-methylphenyl)-2,2-difluoropropanoate;hydrochloride

C12H14ClF4NO2 — CID 171249740

IUPACethyl (3S)-3-amino-3-(2,6-difluoro-3-methylphenyl)-2,2-difluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1c(F)ccc(C)c1F.Cl
InChIInChI=1S/C12H13F4NO2.ClH/c1-3-19-11(18)12(15,16)10(17)8-7(13)5-4-6(2)9(8)14;/h4-5,10H,3,17H2,1-2H3;1H/t10-;/m0./s1
InChIKeyKLTUVYQUKQZSGC-PPHPATTJSA-N
MW315.69 g/mol
LogP2.89
Rot. Bonds4

About ethyl (3S)-3-amino-3-(2,6-difluoro-3-methylphenyl)-2,2-difluoropropanoate;hydrochloride

ethyl (3S)-3-amino-3-(2,6-difluoro-3-methylphenyl)-2,2-difluoropropanoate;hydrochloride (PubChem CID 171249740) has the molecular formula C12H14ClF4NO2 and a molecular weight of 315.69 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(2,6-difluoro-3-methylphenyl)-2,2-difluoropropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(2,6-difluoro-3-methylphenyl)-2,2-difluoropropanoate;hydrochloride
PubChem CID171249740
Molecular FormulaC12H14ClF4NO2
Molecular Weight315.69 g/mol
Exact Mass315.06
IUPAC Nameethyl (3S)-3-amino-3-(2,6-difluoro-3-methylphenyl)-2,2-difluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1c(F)ccc(C)c1F.Cl
InChIInChI=1S/C12H13F4NO2.ClH/c1-3-19-11(18)12(15,16)10(17)8-7(13)5-4-6(2)9(8)14;/h4-5,10H,3,17H2,1-2H3;1H/t10-;/m0./s1
InChIKeyKLTUVYQUKQZSGC-PPHPATTJSA-N
XLogP2.89
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.69
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-amino-3-(3-chloro-2,6-difluorophenyl)-2,2-difluoropropanoate;hydrochloride
CID 171249379
ethyl (3S)-3-amino-3-(3,6-difluoro-2-hydroxyphenyl)-2,2-difluoropropanoate
CID 171256489
ethyl (3R)-3-amino-3-(3-chloro-6-fluoro-2-hydroxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171255855
3-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-4-fluoro-2-hydroxybenzoic acid;hydrochloride
CID 171258695
ethyl (3S)-3-amino-2,2-difluoro-3-(2,4,6-trifluorophenyl)propanoate;hydrochloride
CID 171248022
ethyl (3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-methylphenyl)propanoate;hydrochloride
CID 171247769
ethyl (3R)-3-amino-2,2-difluoro-3-[2-fluoro-6-(trifluoromethyl)phenyl]propanoate
CID 171242247
ethyl (3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-methylphenyl)propanoate
CID 171247768
ethyl (3R)-3-amino-2,2-difluoro-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate
CID 171255743
ethyl (3S)-3-amino-3-(5-chloro-2-fluorophenyl)-2,2-difluoropropanoate;hydrochloride
CID 171247068
2-[(1R)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride
CID 171254841
ethyl (3S)-3-amino-3-(2,4-difluoro-6-hydroxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171256529

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(2,6-difluoro-3-methylphenyl)-2,2-difluoropropanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-3-(2,6-difluoro-3-methylphenyl)-2,2-difluoropropanoate;hydrochloride (CID 171249740) is ethyl (3S)-3-amino-3-(2,6-difluoro-3-methylphenyl)-2,2-difluoropropanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-3-(2,6-difluoro-3-methylphenyl)-2,2-difluoropropanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-3-(2,6-difluoro-3-methylphenyl)-2,2-difluoropropanoate;hydrochloride is CCOC(=O)C(F)(F)[C@@H](N)c1c(F)ccc(C)c1F.Cl.
What is the InChIKey of ethyl (3S)-3-amino-3-(2,6-difluoro-3-methylphenyl)-2,2-difluoropropanoate;hydrochloride?
The InChIKey is KLTUVYQUKQZSGC-PPHPATTJSA-N. The full InChI is InChI=1S/C12H13F4NO2.ClH/c1-3-19-11(18)12(15,16)10(17)8-7(13)5-4-6(2)9(8)14;/h4-5,10H,3,17H2,1-2H3;1H/t10-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-3-(2,6-difluoro-3-methylphenyl)-2,2-difluoropropanoate;hydrochloride?
ethyl (3S)-3-amino-3-(2,6-difluoro-3-methylphenyl)-2,2-difluoropropanoate;hydrochloride has a molecular weight of 315.69 g/mol, XLogP of 2.89, 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-3-(2,6-difluoro-3-methylphenyl)-2,2-difluoropropanoate;hydrochloride is sourced from PubChem (CID 171249740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).