methyl 4-[(2-bromo-5-fluorophenyl)methylamino]-4-oxobutanoate

C12H13BrFNO3 — CID 47312249

IUPACmethyl 4-[(2-bromo-5-fluorophenyl)methylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NCc1cc(F)ccc1Br
InChIInChI=1S/C12H13BrFNO3/c1-18-12(17)5-4-11(16)15-7-8-6-9(14)2-3-10(8)13/h2-3,6H,4-5,7H2,1H3,(H,15,16)
InChIKeyRBEUMXINDCUQPD-UHFFFAOYSA-N
MW318.14 g/mol
LogP2.16
Rot. Bonds5

About methyl 4-[(2-bromo-5-fluorophenyl)methylamino]-4-oxobutanoate

methyl 4-[(2-bromo-5-fluorophenyl)methylamino]-4-oxobutanoate (PubChem CID 47312249) has the molecular formula C12H13BrFNO3 and a molecular weight of 318.14 g/mol. Its IUPAC name is methyl 4-[(2-bromo-5-fluorophenyl)methylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(2-bromo-5-fluorophenyl)methylamino]-4-oxobutanoate
PubChem CID47312249
Molecular FormulaC12H13BrFNO3
Molecular Weight318.14 g/mol
Exact Mass317.01
IUPAC Namemethyl 4-[(2-bromo-5-fluorophenyl)methylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NCc1cc(F)ccc1Br
InChIInChI=1S/C12H13BrFNO3/c1-18-12(17)5-4-11(16)15-7-8-6-9(14)2-3-10(8)13/h2-3,6H,4-5,7H2,1H3,(H,15,16)
InChIKeyRBEUMXINDCUQPD-UHFFFAOYSA-N
XLogP2.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.14
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-bromo-5-fluorophenyl)methyl]butanamide
CID 61062956
2-bromo-N-[(2-bromo-5-fluorophenyl)methyl]acetamide
CID 63679531
N-[(2-bromo-5-fluorophenyl)methyl]-2-(2-methoxyphenyl)acetamide
CID 55900087
6-acetamido-N-[(2-bromo-5-fluorophenyl)methyl]hexanamide
CID 47063585
methyl 3-[(2,5-difluorophenyl)methylamino]-3-oxopropanoate
CID 115174318
N-[(2-bromo-5-fluorophenyl)methyl]-3-(cyclopropylamino)propanamide
CID 54902470
3-(2-aminophenyl)-N-[(2-bromo-5-fluorophenyl)methyl]propanamide
CID 107272903
4-[(5-fluoro-2-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 94691306
2-amino-N-[2-[(2-bromo-5-fluorophenyl)methylamino]-2-oxoethyl]acetamide
CID 54902515
1-[(2-bromo-5-fluorophenyl)methyl]-3-[(2S)-2-methoxypropyl]urea
CID 99830556
2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-3-methoxypropanamide
CID 81089667
methyl 3-(2-bromo-4-fluorophenyl)propanoate
CID 12047938

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-bromo-5-fluorophenyl)methylamino]-4-oxobutanoate?
The IUPAC name of methyl 4-[(2-bromo-5-fluorophenyl)methylamino]-4-oxobutanoate (CID 47312249) is methyl 4-[(2-bromo-5-fluorophenyl)methylamino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(2-bromo-5-fluorophenyl)methylamino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(2-bromo-5-fluorophenyl)methylamino]-4-oxobutanoate is COC(=O)CCC(=O)NCc1cc(F)ccc1Br.
What is the InChIKey of methyl 4-[(2-bromo-5-fluorophenyl)methylamino]-4-oxobutanoate?
The InChIKey is RBEUMXINDCUQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO3/c1-18-12(17)5-4-11(16)15-7-8-6-9(14)2-3-10(8)13/h2-3,6H,4-5,7H2,1H3,(H,15,16).
What are the key properties of methyl 4-[(2-bromo-5-fluorophenyl)methylamino]-4-oxobutanoate?
methyl 4-[(2-bromo-5-fluorophenyl)methylamino]-4-oxobutanoate has a molecular weight of 318.14 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-bromo-5-fluorophenyl)methylamino]-4-oxobutanoate is sourced from PubChem (CID 47312249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).