3-(5-bromopentanoylamino)-4-fluorobenzoic acid

C12H13BrFNO3 — CID 107908999

IUPAC3-(5-bromopentanoylamino)-4-fluorobenzoic acid
SMILESO=C(CCCCBr)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C12H13BrFNO3/c13-6-2-1-3-11(16)15-10-7-8(12(17)18)4-5-9(10)14/h4-5,7H,1-3,6H2,(H,15,16)(H,17,18)
InChIKeyGJSUSJGKUWBOAI-UHFFFAOYSA-N
MW318.14 g/mol
LogP3.03
Rot. Bonds6

About 3-(5-bromopentanoylamino)-4-fluorobenzoic acid

3-(5-bromopentanoylamino)-4-fluorobenzoic acid (PubChem CID 107908999) has the molecular formula C12H13BrFNO3 and a molecular weight of 318.14 g/mol. Its IUPAC name is 3-(5-bromopentanoylamino)-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(5-bromopentanoylamino)-4-fluorobenzoic acid
PubChem CID107908999
Molecular FormulaC12H13BrFNO3
Molecular Weight318.14 g/mol
Exact Mass317.01
IUPAC Name3-(5-bromopentanoylamino)-4-fluorobenzoic acid
SMILESO=C(CCCCBr)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C12H13BrFNO3/c13-6-2-1-3-11(16)15-10-7-8(12(17)18)4-5-9(10)14/h4-5,7H,1-3,6H2,(H,15,16)(H,17,18)
InChIKeyGJSUSJGKUWBOAI-UHFFFAOYSA-N
XLogP3.03
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.14
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(5-bromopentanoylamino)-4-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-chlorobutanoylamino)-4-fluorobenzoic acid
CID 63307746
5-bromo-N-(2,5-difluorophenyl)pentanamide
CID 103601723
3-(3-chloropropanoylamino)-4-fluorobenzoic acid
CID 43700942
6-(5-carbamoyl-2-fluoroanilino)-6-oxohexanoic acid
CID 60940783
3-[3-(ethylamino)propanoylamino]-4-fluorobenzoic acid
CID 62833957
5-bromo-N-(2,3,4-trifluorophenyl)pentanamide
CID 103601724
3-(3-cyclopentylpropanoylamino)-4-fluorobenzoic acid
CID 60748335
methyl 4-fluoro-3-(hexanoylamino)benzoate
CID 78840494
3-(5-chloropentanoylamino)-4-fluorobenzamide
CID 43698667
3-[[2-(carboxymethylsulfanyl)acetyl]amino]-4-fluorobenzoic acid
CID 104569376
3-(5-bromopentanoylamino)benzoic acid
CID 107908251
4-fluoro-3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]benzoic acid
CID 79260480

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromopentanoylamino)-4-fluorobenzoic acid?
The IUPAC name of 3-(5-bromopentanoylamino)-4-fluorobenzoic acid (CID 107908999) is 3-(5-bromopentanoylamino)-4-fluorobenzoic acid.
What is the SMILES notation for 3-(5-bromopentanoylamino)-4-fluorobenzoic acid?
The canonical SMILES for 3-(5-bromopentanoylamino)-4-fluorobenzoic acid is O=C(CCCCBr)Nc1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-(5-bromopentanoylamino)-4-fluorobenzoic acid?
The InChIKey is GJSUSJGKUWBOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO3/c13-6-2-1-3-11(16)15-10-7-8(12(17)18)4-5-9(10)14/h4-5,7H,1-3,6H2,(H,15,16)(H,17,18).
What are the key properties of 3-(5-bromopentanoylamino)-4-fluorobenzoic acid?
3-(5-bromopentanoylamino)-4-fluorobenzoic acid has a molecular weight of 318.14 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromopentanoylamino)-4-fluorobenzoic acid is sourced from PubChem (CID 107908999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).