ethyl (3R)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-difluoropropanoate

C12H14BrF2NO2 — CID 171240367

IUPACethyl (3R)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)[C@H](N)c1ccc(C)cc1Br
InChIInChI=1S/C12H14BrF2NO2/c1-3-18-11(17)12(14,15)10(16)8-5-4-7(2)6-9(8)13/h4-6,10H,3,16H2,1-2H3/t10-/m1/s1
InChIKeyMNHOKLGWNYCNBC-SNVBAGLBSA-N
MW322.15 g/mol
LogP2.96
Rot. Bonds4

About ethyl (3R)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-difluoropropanoate

ethyl (3R)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-difluoropropanoate (PubChem CID 171240367) has the molecular formula C12H14BrF2NO2 and a molecular weight of 322.15 g/mol. Its IUPAC name is ethyl (3R)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-difluoropropanoate.

Molecular Properties

Compound Nameethyl (3R)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-difluoropropanoate
PubChem CID171240367
Molecular FormulaC12H14BrF2NO2
Molecular Weight322.15 g/mol
Exact Mass321.02
IUPAC Nameethyl (3R)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)[C@H](N)c1ccc(C)cc1Br
InChIInChI=1S/C12H14BrF2NO2/c1-3-18-11(17)12(14,15)10(16)8-5-4-7(2)6-9(8)13/h4-6,10H,3,16H2,1-2H3/t10-/m1/s1
InChIKeyMNHOKLGWNYCNBC-SNVBAGLBSA-N
XLogP2.96
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.15
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)-2,2-difluoropropanoate
CID 171246734
ethyl (3R)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propanoate
CID 171240303
ethyl (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)-2,2-difluoropropanoate
CID 171246062
ethyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171246311
(3S)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-difluoropropan-1-ol
CID 131483084
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
ethyl (3R)-3-amino-3-(2,6-dichloro-3-pyridinyl)-2,2-difluoropropanoate
CID 171240861
ethyl (3R)-3-amino-3-(2-chloro-4-fluorophenyl)-2,2-difluoropropanoate
CID 171241064
ethyl (3S)-3-amino-2,2-difluoro-3-(2-fluoro-4-methoxyphenyl)propanoate
CID 171246292
ethyl (3S)-3-amino-3-(2,4-dimethoxyphenyl)-2,2-difluoropropanoate
CID 171246682
ethyl (3S)-3-amino-3-(3-bromo-4-hydroxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171247813

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-difluoropropanoate?
The IUPAC name of ethyl (3R)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-difluoropropanoate (CID 171240367) is ethyl (3R)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-difluoropropanoate.
What is the SMILES notation for ethyl (3R)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-difluoropropanoate?
The canonical SMILES for ethyl (3R)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-difluoropropanoate is CCOC(=O)C(F)(F)[C@H](N)c1ccc(C)cc1Br.
What is the InChIKey of ethyl (3R)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-difluoropropanoate?
The InChIKey is MNHOKLGWNYCNBC-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H14BrF2NO2/c1-3-18-11(17)12(14,15)10(16)8-5-4-7(2)6-9(8)13/h4-6,10H,3,16H2,1-2H3/t10-/m1/s1.
What are the key properties of ethyl (3R)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-difluoropropanoate?
ethyl (3R)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-difluoropropanoate has a molecular weight of 322.15 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-difluoropropanoate is sourced from PubChem (CID 171240367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).