5-[(2-bromo-4-fluorobenzoyl)amino]hexanoic acid

C13H15BrFNO3 — CID 82854455

IUPAC5-[(2-bromo-4-fluorobenzoyl)amino]hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C13H15BrFNO3/c1-8(3-2-4-12(17)18)16-13(19)10-6-5-9(15)7-11(10)14/h5-8H,2-4H2,1H3,(H,16,19)(H,17,18)
InChIKeyAHUGKPQRANCJKR-UHFFFAOYSA-N
MW332.17 g/mol
LogP2.96
Rot. Bonds6

About 5-[(2-bromo-4-fluorobenzoyl)amino]hexanoic acid

5-[(2-bromo-4-fluorobenzoyl)amino]hexanoic acid (PubChem CID 82854455) has the molecular formula C13H15BrFNO3 and a molecular weight of 332.17 g/mol. Its IUPAC name is 5-[(2-bromo-4-fluorobenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name5-[(2-bromo-4-fluorobenzoyl)amino]hexanoic acid
PubChem CID82854455
Molecular FormulaC13H15BrFNO3
Molecular Weight332.17 g/mol
Exact Mass331.02
IUPAC Name5-[(2-bromo-4-fluorobenzoyl)amino]hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C13H15BrFNO3/c1-8(3-2-4-12(17)18)16-13(19)10-6-5-9(15)7-11(10)14/h5-8H,2-4H2,1H3,(H,16,19)(H,17,18)
InChIKeyAHUGKPQRANCJKR-UHFFFAOYSA-N
XLogP2.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6-[(2-bromo-4-fluorobenzoyl)amino]-2-methylheptanoic acid
CID 65285579
5-[(2-bromo-4-fluorophenyl)carbamoylamino]hexanoic acid
CID 82845882
2-[(2-bromo-4-fluorobenzoyl)amino]propanoic acid
CID 16778204
5-[(2-fluorobenzoyl)amino]hexanoic acid
CID 82855274
4-[(2-bromo-4-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 81064448
2-[(2-bromo-4-fluorobenzoyl)amino]pentanoic acid
CID 43630288
(4S)-4-[(5-fluoro-2-methylbenzoyl)amino]pentanoic acid
CID 95359084
2-bromo-4-fluoro-N-(1-phenylethyl)benzamide
CID 24708890
5-[(3-bromo-2-chlorobenzoyl)amino]hexanoic acid
CID 113402887
methyl (2S)-2-[(2-bromo-4-fluorobenzoyl)amino]propanoate
CID 61141421
2-bromo-4-fluoro-N-(3-methylbutyl)benzamide
CID 24700389
2-bromo-5-fluoro-N-(4-methylsulfanylbutan-2-yl)benzamide
CID 115636187

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-4-fluorobenzoyl)amino]hexanoic acid?
The IUPAC name of 5-[(2-bromo-4-fluorobenzoyl)amino]hexanoic acid (CID 82854455) is 5-[(2-bromo-4-fluorobenzoyl)amino]hexanoic acid.
What is the SMILES notation for 5-[(2-bromo-4-fluorobenzoyl)amino]hexanoic acid?
The canonical SMILES for 5-[(2-bromo-4-fluorobenzoyl)amino]hexanoic acid is CC(CCCC(=O)O)NC(=O)c1ccc(F)cc1Br.
What is the InChIKey of 5-[(2-bromo-4-fluorobenzoyl)amino]hexanoic acid?
The InChIKey is AHUGKPQRANCJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO3/c1-8(3-2-4-12(17)18)16-13(19)10-6-5-9(15)7-11(10)14/h5-8H,2-4H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 5-[(2-bromo-4-fluorobenzoyl)amino]hexanoic acid?
5-[(2-bromo-4-fluorobenzoyl)amino]hexanoic acid has a molecular weight of 332.17 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-4-fluorobenzoyl)amino]hexanoic acid is sourced from PubChem (CID 82854455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).