2-[acetyl(methyl)amino]-2-(3-bromo-4-fluorophenyl)propanoic acid

C12H13BrFNO3 — CID 63705313

IUPAC2-[acetyl(methyl)amino]-2-(3-bromo-4-fluorophenyl)propanoic acid
SMILESCC(=O)N(C)C(C)(C(=O)O)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H13BrFNO3/c1-7(16)15(3)12(2,11(17)18)8-4-5-10(14)9(13)6-8/h4-6H,1-3H3,(H,17,18)
InChIKeyLKCCMXVZBYYMMV-UHFFFAOYSA-N
MW318.14 g/mol
LogP2.37
Rot. Bonds3

About 2-[acetyl(methyl)amino]-2-(3-bromo-4-fluorophenyl)propanoic acid

2-[acetyl(methyl)amino]-2-(3-bromo-4-fluorophenyl)propanoic acid (PubChem CID 63705313) has the molecular formula C12H13BrFNO3 and a molecular weight of 318.14 g/mol. Its IUPAC name is 2-[acetyl(methyl)amino]-2-(3-bromo-4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-[acetyl(methyl)amino]-2-(3-bromo-4-fluorophenyl)propanoic acid
PubChem CID63705313
Molecular FormulaC12H13BrFNO3
Molecular Weight318.14 g/mol
Exact Mass317.01
IUPAC Name2-[acetyl(methyl)amino]-2-(3-bromo-4-fluorophenyl)propanoic acid
SMILESCC(=O)N(C)C(C)(C(=O)O)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H13BrFNO3/c1-7(16)15(3)12(2,11(17)18)8-4-5-10(14)9(13)6-8/h4-6H,1-3H3,(H,17,18)
InChIKeyLKCCMXVZBYYMMV-UHFFFAOYSA-N
XLogP2.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.14
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[acetyl(methyl)amino]-2-[4-(trifluoromethyl)phenyl]propanoic acid
CID 63705318
2-[acetyl(methyl)amino]-2-(2-fluorophenyl)propanoic acid
CID 55232992
2-[acetyl(methyl)amino]-2-(2-bromophenyl)propanoic acid
CID 63704546
4-(3-bromo-4-fluorophenyl)-4,4-difluoro-2,2-dimethylbutanoic acid
CID 79737032
2-[acetyl(methyl)amino]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid
CID 63701933
2-amino-2-(3-bromo-4-fluorophenyl)propanamide
CID 62913339
2-bromo-4-(2,3-dimethylbut-3-en-2-yl)-1-fluorobenzene
CID 89044661
methyl 2-(3-bromo-4-fluorophenyl)-2-methylpropanoate
CID 105426665
1-(3-bromo-4-fluorophenyl)-1,1-bis(4-fluorophenyl)propan-2-one
CID 59226930
2-(3-bromo-4-fluorophenyl)-2-(prop-2-ynylamino)propanoic acid
CID 55211983
2-[acetyl(propyl)amino]-2-(3,4-difluorophenyl)propanoic acid
CID 63701384
1-bromo-2-(3-bromo-4-fluorophenyl)-1,1-difluoropropan-2-ol
CID 107140564

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(methyl)amino]-2-(3-bromo-4-fluorophenyl)propanoic acid?
The IUPAC name of 2-[acetyl(methyl)amino]-2-(3-bromo-4-fluorophenyl)propanoic acid (CID 63705313) is 2-[acetyl(methyl)amino]-2-(3-bromo-4-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-[acetyl(methyl)amino]-2-(3-bromo-4-fluorophenyl)propanoic acid?
The canonical SMILES for 2-[acetyl(methyl)amino]-2-(3-bromo-4-fluorophenyl)propanoic acid is CC(=O)N(C)C(C)(C(=O)O)c1ccc(F)c(Br)c1.
What is the InChIKey of 2-[acetyl(methyl)amino]-2-(3-bromo-4-fluorophenyl)propanoic acid?
The InChIKey is LKCCMXVZBYYMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO3/c1-7(16)15(3)12(2,11(17)18)8-4-5-10(14)9(13)6-8/h4-6H,1-3H3,(H,17,18).
What are the key properties of 2-[acetyl(methyl)amino]-2-(3-bromo-4-fluorophenyl)propanoic acid?
2-[acetyl(methyl)amino]-2-(3-bromo-4-fluorophenyl)propanoic acid has a molecular weight of 318.14 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(methyl)amino]-2-(3-bromo-4-fluorophenyl)propanoic acid is sourced from PubChem (CID 63705313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).