ethyl (3S)-3-amino-3-(3-chloro-4-fluorophenyl)-2,2-difluoropropanoate

C11H11ClF3NO2 — CID 171246798

IUPACethyl (3S)-3-amino-3-(3-chloro-4-fluorophenyl)-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H11ClF3NO2/c1-2-18-10(17)11(14,15)9(16)6-3-4-8(13)7(12)5-6/h3-5,9H,2,16H2,1H3/t9-/m0/s1
InChIKeySAOHINWEATXXKA-VIFPVBQESA-N
MW281.66 g/mol
LogP2.68
Rot. Bonds4

About ethyl (3S)-3-amino-3-(3-chloro-4-fluorophenyl)-2,2-difluoropropanoate

ethyl (3S)-3-amino-3-(3-chloro-4-fluorophenyl)-2,2-difluoropropanoate (PubChem CID 171246798) has the molecular formula C11H11ClF3NO2 and a molecular weight of 281.66 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(3-chloro-4-fluorophenyl)-2,2-difluoropropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(3-chloro-4-fluorophenyl)-2,2-difluoropropanoate
PubChem CID171246798
Molecular FormulaC11H11ClF3NO2
Molecular Weight281.66 g/mol
Exact Mass281.04
IUPAC Nameethyl (3S)-3-amino-3-(3-chloro-4-fluorophenyl)-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H11ClF3NO2/c1-2-18-10(17)11(14,15)9(16)6-3-4-8(13)7(12)5-6/h3-5,9H,2,16H2,1H3/t9-/m0/s1
InChIKeySAOHINWEATXXKA-VIFPVBQESA-N
XLogP2.68
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.66
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-methylphenyl)propanoate
CID 171247768
ethyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]-2,2-difluoropropanoate
CID 171244715
ethyl (3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-methylphenyl)propanoate;hydrochloride
CID 171247769
ethyl (3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-difluoropropanoate
CID 171251326
ethyl (3S)-3-amino-3-(5-chloro-2-fluorophenyl)-2,2-difluoropropanoate;hydrochloride
CID 171247068
ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)-2,2-difluoropropanoate;hydrochloride
CID 171241739
ethyl (3S)-3-amino-3-(3-chloro-2,6-difluorophenyl)-2,2-difluoropropanoate;hydrochloride
CID 171249379
ethyl (3R)-3-amino-3-(3-chloro-6-fluoro-2-hydroxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171255855
ethyl (3S)-3-amino-2,2-difluoro-3-(4-methylsulfanylphenyl)propanoate
CID 171250605
ethyl (3R)-3-amino-2,2-difluoro-3-(4-methylsulfanylphenyl)propanoate
CID 171243874
ethyl (3R)-3-amino-3-(2-chloro-4-fluorophenyl)-2,2-difluoropropanoate
CID 171241064
ethyl (3R)-3-amino-2,2-difluoro-3-naphthalen-2-ylpropanoate;hydrochloride
CID 171240057

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(3-chloro-4-fluorophenyl)-2,2-difluoropropanoate?
The IUPAC name of ethyl (3S)-3-amino-3-(3-chloro-4-fluorophenyl)-2,2-difluoropropanoate (CID 171246798) is ethyl (3S)-3-amino-3-(3-chloro-4-fluorophenyl)-2,2-difluoropropanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-(3-chloro-4-fluorophenyl)-2,2-difluoropropanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-(3-chloro-4-fluorophenyl)-2,2-difluoropropanoate is CCOC(=O)C(F)(F)[C@@H](N)c1ccc(F)c(Cl)c1.
What is the InChIKey of ethyl (3S)-3-amino-3-(3-chloro-4-fluorophenyl)-2,2-difluoropropanoate?
The InChIKey is SAOHINWEATXXKA-VIFPVBQESA-N. The full InChI is InChI=1S/C11H11ClF3NO2/c1-2-18-10(17)11(14,15)9(16)6-3-4-8(13)7(12)5-6/h3-5,9H,2,16H2,1H3/t9-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-(3-chloro-4-fluorophenyl)-2,2-difluoropropanoate?
ethyl (3S)-3-amino-3-(3-chloro-4-fluorophenyl)-2,2-difluoropropanoate has a molecular weight of 281.66 g/mol, XLogP of 2.68, 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-(3-chloro-4-fluorophenyl)-2,2-difluoropropanoate is sourced from PubChem (CID 171246798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).