ethyl (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)-2,2-difluoropropanoate

C11H12Br2F2N2O2 — CID 171246062

IUPACethyl (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1cc(Br)cc(Br)c1N
InChIInChI=1S/C11H12Br2F2N2O2/c1-2-19-10(18)11(14,15)9(17)6-3-5(12)4-7(13)8(6)16/h3-4,9H,2,16-17H2,1H3/t9-/m0/s1
InChIKeyMALSBGFHSAUPQZ-VIFPVBQESA-N
MW402.03 g/mol
LogP2.99
Rot. Bonds4

About ethyl (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)-2,2-difluoropropanoate

ethyl (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)-2,2-difluoropropanoate (PubChem CID 171246062) has the molecular formula C11H12Br2F2N2O2 and a molecular weight of 402.03 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)-2,2-difluoropropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)-2,2-difluoropropanoate
PubChem CID171246062
Molecular FormulaC11H12Br2F2N2O2
Molecular Weight402.03 g/mol
Exact Mass399.92
IUPAC Nameethyl (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1cc(Br)cc(Br)c1N
InChIInChI=1S/C11H12Br2F2N2O2/c1-2-19-10(18)11(14,15)9(17)6-3-5(12)4-7(13)8(6)16/h3-4,9H,2,16-17H2,1H3/t9-/m0/s1
InChIKeyMALSBGFHSAUPQZ-VIFPVBQESA-N
XLogP2.99
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.03
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,2-difluoropropanoate
CID 171250660
ethyl (3R)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-difluoropropanoate
CID 171240367
ethyl (3S)-3-amino-3-(5-bromo-2-methoxyphenyl)-2,2-difluoropropanoate
CID 171246879
ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)-2,2-difluoropropanoate
CID 171246734
ethyl (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)propanoate;hydrochloride
CID 171219035
(3S)-3-amino-3-(2-amino-3,5-dibromophenyl)-2,2-difluoropropan-1-ol
CID 171246073
ethyl (3S)-3-amino-2,2-difluoro-3-(2,4,5-trifluorophenyl)propanoate;hydrochloride
CID 171249723
ethyl (3R)-3-amino-3-(5-bromo-3-pyridinyl)-2,2-difluoropropanoate;hydrochloride
CID 171239047
ethyl (3R)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propanoate
CID 171240303
ethyl (3S)-3-amino-3-(3-amino-4-fluoro-2-hydroxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171257379
ethyl (3S)-3-amino-3-(3-bromo-4-hydroxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171247813
ethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxyphenyl)propanoate;hydrochloride
CID 171239923

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)-2,2-difluoropropanoate?
The IUPAC name of ethyl (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)-2,2-difluoropropanoate (CID 171246062) is ethyl (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)-2,2-difluoropropanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)-2,2-difluoropropanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)-2,2-difluoropropanoate is CCOC(=O)C(F)(F)[C@@H](N)c1cc(Br)cc(Br)c1N.
What is the InChIKey of ethyl (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)-2,2-difluoropropanoate?
The InChIKey is MALSBGFHSAUPQZ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12Br2F2N2O2/c1-2-19-10(18)11(14,15)9(17)6-3-5(12)4-7(13)8(6)16/h3-4,9H,2,16-17H2,1H3/t9-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)-2,2-difluoropropanoate?
ethyl (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)-2,2-difluoropropanoate has a molecular weight of 402.03 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)-2,2-difluoropropanoate is sourced from PubChem (CID 171246062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).