2-[(3-bromo-5-fluorobenzoyl)-methylamino]propanoic acid

C11H11BrFNO3 — CID 55096580

IUPAC2-[(3-bromo-5-fluorobenzoyl)-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)c1cc(F)cc(Br)c1
InChIInChI=1S/C11H11BrFNO3/c1-6(11(16)17)14(2)10(15)7-3-8(12)5-9(13)4-7/h3-6H,1-2H3,(H,16,17)
InChIKeyBCDDJKNEVRTQTI-UHFFFAOYSA-N
MW304.12 g/mol
LogP2.13
Rot. Bonds3

About 2-[(3-bromo-5-fluorobenzoyl)-methylamino]propanoic acid

2-[(3-bromo-5-fluorobenzoyl)-methylamino]propanoic acid (PubChem CID 55096580) has the molecular formula C11H11BrFNO3 and a molecular weight of 304.12 g/mol. Its IUPAC name is 2-[(3-bromo-5-fluorobenzoyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(3-bromo-5-fluorobenzoyl)-methylamino]propanoic acid
PubChem CID55096580
Molecular FormulaC11H11BrFNO3
Molecular Weight304.12 g/mol
Exact Mass302.99
IUPAC Name2-[(3-bromo-5-fluorobenzoyl)-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)c1cc(F)cc(Br)c1
InChIInChI=1S/C11H11BrFNO3/c1-6(11(16)17)14(2)10(15)7-3-8(12)5-9(13)4-7/h3-6H,1-2H3,(H,16,17)
InChIKeyBCDDJKNEVRTQTI-UHFFFAOYSA-N
XLogP2.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.12
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-bromo-5-propan-2-yloxybenzoyl)-methylamino]propanoic acid
CID 119209283
3-bromo-5-fluoro-N-[1-(2-methoxyphenyl)ethyl]-N-methylbenzamide
CID 55718913
2-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)-methylamino]propanoic acid
CID 119208771
methyl 3-[(3-bromo-5-fluorobenzoyl)-methylamino]-2-methylpropanoate
CID 55008265
2-[(2-bromo-5-fluoro-3-nitrobenzoyl)-methylamino]propanoic acid
CID 119209558
2-[methyl-(3,4,5-triethoxybenzoyl)amino]propanoic acid
CID 119209294
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-bromo-5-fluoro-N-methylbenzamide
CID 54991594
2-[(2,6-difluorobenzoyl)-methylamino]propanoic acid
CID 62627432
N-(1-amino-1-sulfanylidenepropan-2-yl)-3-bromo-N,5-dimethylbenzamide
CID 113460592
2-[(4-acetylbenzoyl)-methylamino]propanoic acid
CID 119208794
3-bromo-5-fluorobenzoic acid;3-bromo-5-fluoro-N-methoxy-N-methylbenzamide;N-methoxymethanamine
CID 159093782
2-[(3,4-dimethylbenzoyl)-methylamino]propanoic acid
CID 62628336

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-fluorobenzoyl)-methylamino]propanoic acid?
The IUPAC name of 2-[(3-bromo-5-fluorobenzoyl)-methylamino]propanoic acid (CID 55096580) is 2-[(3-bromo-5-fluorobenzoyl)-methylamino]propanoic acid.
What is the SMILES notation for 2-[(3-bromo-5-fluorobenzoyl)-methylamino]propanoic acid?
The canonical SMILES for 2-[(3-bromo-5-fluorobenzoyl)-methylamino]propanoic acid is CC(C(=O)O)N(C)C(=O)c1cc(F)cc(Br)c1.
What is the InChIKey of 2-[(3-bromo-5-fluorobenzoyl)-methylamino]propanoic acid?
The InChIKey is BCDDJKNEVRTQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO3/c1-6(11(16)17)14(2)10(15)7-3-8(12)5-9(13)4-7/h3-6H,1-2H3,(H,16,17).
What are the key properties of 2-[(3-bromo-5-fluorobenzoyl)-methylamino]propanoic acid?
2-[(3-bromo-5-fluorobenzoyl)-methylamino]propanoic acid has a molecular weight of 304.12 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-fluorobenzoyl)-methylamino]propanoic acid is sourced from PubChem (CID 55096580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).