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

C11H11BrF3NO2 — CID 171246734

IUPACethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1ccc(F)cc1Br
InChIInChI=1S/C11H11BrF3NO2/c1-2-18-10(17)11(14,15)9(16)7-4-3-6(13)5-8(7)12/h3-5,9H,2,16H2,1H3/t9-/m0/s1
InChIKeyIOVYGUCXAUFIKX-VIFPVBQESA-N
MW326.11 g/mol
LogP2.79
Rot. Bonds4

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

ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)-2,2-difluoropropanoate (PubChem CID 171246734) has the molecular formula C11H11BrF3NO2 and a molecular weight of 326.11 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)-2,2-difluoropropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)-2,2-difluoropropanoate
PubChem CID171246734
Molecular FormulaC11H11BrF3NO2
Molecular Weight326.11 g/mol
Exact Mass324.99
IUPAC Nameethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1ccc(F)cc1Br
InChIInChI=1S/C11H11BrF3NO2/c1-2-18-10(17)11(14,15)9(16)7-4-3-6(13)5-8(7)12/h3-5,9H,2,16H2,1H3/t9-/m0/s1
InChIKeyIOVYGUCXAUFIKX-VIFPVBQESA-N
XLogP2.79
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.11
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3R)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-difluoropropanoate
CID 171240367
ethyl (3R)-3-amino-3-(2-chloro-4-fluorophenyl)-2,2-difluoropropanoate
CID 171241064
ethyl 3-(2-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 114060842
ethyl (3R)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propanoate
CID 171240303
ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)propanoate;hydrochloride
CID 171220782
ethyl (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)-2,2-difluoropropanoate
CID 171246062
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
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-3-(5-bromo-2-methoxyphenyl)-2,2-difluoropropanoate
CID 171246879
ethyl (3S)-3-amino-3-(5-bromofuran-2-yl)-2,2-difluoropropanoate
CID 171246277

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)-2,2-difluoropropanoate?
The IUPAC name of ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)-2,2-difluoropropanoate (CID 171246734) is ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)-2,2-difluoropropanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)-2,2-difluoropropanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)-2,2-difluoropropanoate is CCOC(=O)C(F)(F)[C@@H](N)c1ccc(F)cc1Br.
What is the InChIKey of ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)-2,2-difluoropropanoate?
The InChIKey is IOVYGUCXAUFIKX-VIFPVBQESA-N. The full InChI is InChI=1S/C11H11BrF3NO2/c1-2-18-10(17)11(14,15)9(16)7-4-3-6(13)5-8(7)12/h3-5,9H,2,16H2,1H3/t9-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)-2,2-difluoropropanoate?
ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)-2,2-difluoropropanoate has a molecular weight of 326.11 g/mol, XLogP of 2.79, 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-bromo-4-fluorophenyl)-2,2-difluoropropanoate is sourced from PubChem (CID 171246734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).