4-[(3-bromo-2-fluorobenzoyl)amino]butanoic acid

C11H11BrFNO3 — CID 107948926

IUPAC4-[(3-bromo-2-fluorobenzoyl)amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1cccc(Br)c1F
InChIInChI=1S/C11H11BrFNO3/c12-8-4-1-3-7(10(8)13)11(17)14-6-2-5-9(15)16/h1,3-4H,2,5-6H2,(H,14,17)(H,15,16)
InChIKeySXYDOGXGKCIOJR-UHFFFAOYSA-N
MW304.12 g/mol
LogP2.18
Rot. Bonds5

About 4-[(3-bromo-2-fluorobenzoyl)amino]butanoic acid

4-[(3-bromo-2-fluorobenzoyl)amino]butanoic acid (PubChem CID 107948926) has the molecular formula C11H11BrFNO3 and a molecular weight of 304.12 g/mol. Its IUPAC name is 4-[(3-bromo-2-fluorobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(3-bromo-2-fluorobenzoyl)amino]butanoic acid
PubChem CID107948926
Molecular FormulaC11H11BrFNO3
Molecular Weight304.12 g/mol
Exact Mass302.99
IUPAC Name4-[(3-bromo-2-fluorobenzoyl)amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1cccc(Br)c1F
InChIInChI=1S/C11H11BrFNO3/c12-8-4-1-3-7(10(8)13)11(17)14-6-2-5-9(15)16/h1,3-4H,2,5-6H2,(H,14,17)(H,15,16)
InChIKeySXYDOGXGKCIOJR-UHFFFAOYSA-N
XLogP2.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.12
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-butyl-2-fluorobenzamide
CID 106544046
3-bromo-N-[4-(cyclopropylamino)-4-oxobutyl]-2-fluorobenzamide
CID 106547636
N-(3-amino-3-oxopropyl)-3-bromo-2-fluorobenzamide
CID 106548051
3-bromo-2-fluoro-N-(6-iodohexyl)benzamide
CID 114020519
N-(5-amino-5-sulfanylidenepentyl)-3-bromo-2-fluorobenzamide
CID 107951242
8-[(2-bromobenzoyl)amino]octanoic acid
CID 10807216
3-bromo-2-fluoro-N-[3-(methanesulfonamido)propyl]benzamide
CID 106547809
4-[(2-fluoro-6-hydroxybenzoyl)amino]butanoic acid
CID 107013328
5-[(2-chloro-3-fluorobenzoyl)amino]pentanoic acid
CID 81362822
8-[(2-fluorobenzoyl)amino]octanoic acid;molecular hydrogen
CID 157344175
4-[(2-ethoxy-3-fluorobenzoyl)amino]butanoic acid
CID 119170570
N-[2-(azepan-1-yl)ethyl]-3-bromo-2-fluorobenzamide
CID 106547835

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-2-fluorobenzoyl)amino]butanoic acid?
The IUPAC name of 4-[(3-bromo-2-fluorobenzoyl)amino]butanoic acid (CID 107948926) is 4-[(3-bromo-2-fluorobenzoyl)amino]butanoic acid.
What is the SMILES notation for 4-[(3-bromo-2-fluorobenzoyl)amino]butanoic acid?
The canonical SMILES for 4-[(3-bromo-2-fluorobenzoyl)amino]butanoic acid is O=C(O)CCCNC(=O)c1cccc(Br)c1F.
What is the InChIKey of 4-[(3-bromo-2-fluorobenzoyl)amino]butanoic acid?
The InChIKey is SXYDOGXGKCIOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO3/c12-8-4-1-3-7(10(8)13)11(17)14-6-2-5-9(15)16/h1,3-4H,2,5-6H2,(H,14,17)(H,15,16).
What are the key properties of 4-[(3-bromo-2-fluorobenzoyl)amino]butanoic acid?
4-[(3-bromo-2-fluorobenzoyl)amino]butanoic acid has a molecular weight of 304.12 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-2-fluorobenzoyl)amino]butanoic acid is sourced from PubChem (CID 107948926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).