2-[[(2-bromo-5-fluorobenzoyl)amino]methyl]butanoic acid

C12H13BrFNO3 — CID 65218202

IUPAC2-[[(2-bromo-5-fluorobenzoyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)c1cc(F)ccc1Br)C(=O)O
InChIInChI=1S/C12H13BrFNO3/c1-2-7(12(17)18)6-15-11(16)9-5-8(14)3-4-10(9)13/h3-5,7H,2,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyBGPWZCBTVKFFBL-UHFFFAOYSA-N
MW318.14 g/mol
LogP2.43
Rot. Bonds5

About 2-[[(2-bromo-5-fluorobenzoyl)amino]methyl]butanoic acid

2-[[(2-bromo-5-fluorobenzoyl)amino]methyl]butanoic acid (PubChem CID 65218202) has the molecular formula C12H13BrFNO3 and a molecular weight of 318.14 g/mol. Its IUPAC name is 2-[[(2-bromo-5-fluorobenzoyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(2-bromo-5-fluorobenzoyl)amino]methyl]butanoic acid
PubChem CID65218202
Molecular FormulaC12H13BrFNO3
Molecular Weight318.14 g/mol
Exact Mass317.01
IUPAC Name2-[[(2-bromo-5-fluorobenzoyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)c1cc(F)ccc1Br)C(=O)O
InChIInChI=1S/C12H13BrFNO3/c1-2-7(12(17)18)6-15-11(16)9-5-8(14)3-4-10(9)13/h3-5,7H,2,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyBGPWZCBTVKFFBL-UHFFFAOYSA-N
XLogP2.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.14
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-N-[2-(dimethylamino)propyl]-5-fluorobenzamide
CID 60748378
2-bromo-N-[2-(2-bromoethyl)pentyl]-5-fluorobenzamide
CID 114145829
2-[[(3-fluorobenzoyl)amino]methyl]butanoic acid
CID 65217601
2-bromo-N-[(2R)-2-(ethylamino)propyl]-5-fluorobenzamide;hydrochloride
CID 120651990
2-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoylamino]butanoic acid
CID 119223499
N-(3-amino-2-methylpropyl)-2-bromo-5-fluorobenzamide
CID 119997831
2-[[(2-bromo-4-fluorobenzoyl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107473735
2-[[(2,3,4-trifluorobenzoyl)amino]methyl]butanoic acid
CID 79749423
2-[[(5-chloro-2-fluorobenzoyl)amino]methyl]butanoic acid
CID 65217744
(2S)-2-[(2-bromo-5-fluorobenzoyl)amino]-3-methylpentanoic acid
CID 61173591
2-[[(5-bromo-2-iodobenzoyl)amino]methyl]butanoic acid
CID 65219422
N-(3-aminobutyl)-2-bromo-5-fluorobenzamide;hydrochloride
CID 119499518

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-bromo-5-fluorobenzoyl)amino]methyl]butanoic acid?
The IUPAC name of 2-[[(2-bromo-5-fluorobenzoyl)amino]methyl]butanoic acid (CID 65218202) is 2-[[(2-bromo-5-fluorobenzoyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(2-bromo-5-fluorobenzoyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-[[(2-bromo-5-fluorobenzoyl)amino]methyl]butanoic acid is CCC(CNC(=O)c1cc(F)ccc1Br)C(=O)O.
What is the InChIKey of 2-[[(2-bromo-5-fluorobenzoyl)amino]methyl]butanoic acid?
The InChIKey is BGPWZCBTVKFFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO3/c1-2-7(12(17)18)6-15-11(16)9-5-8(14)3-4-10(9)13/h3-5,7H,2,6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[(2-bromo-5-fluorobenzoyl)amino]methyl]butanoic acid?
2-[[(2-bromo-5-fluorobenzoyl)amino]methyl]butanoic acid has a molecular weight of 318.14 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-bromo-5-fluorobenzoyl)amino]methyl]butanoic acid is sourced from PubChem (CID 65218202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).