4-[methyl-(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid

C12H10F5NO3 — CID 43403414

IUPAC4-[methyl-(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H10F5NO3/c1-18(4-2-3-5(19)20)12(21)6-7(13)9(15)11(17)10(16)8(6)14/h2-4H2,1H3,(H,19,20)
InChIKeyBLLPJRHIXGYATK-UHFFFAOYSA-N
MW311.21 g/mol
LogP2.32
Rot. Bonds5

About 4-[methyl-(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid

4-[methyl-(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid (PubChem CID 43403414) has the molecular formula C12H10F5NO3 and a molecular weight of 311.21 g/mol. Its IUPAC name is 4-[methyl-(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid
PubChem CID43403414
Molecular FormulaC12H10F5NO3
Molecular Weight311.21 g/mol
Exact Mass311.06
IUPAC Name4-[methyl-(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H10F5NO3/c1-18(4-2-3-5(19)20)12(21)6-7(13)9(15)11(17)10(16)8(6)14/h2-4H2,1H3,(H,19,20)
InChIKeyBLLPJRHIXGYATK-UHFFFAOYSA-N
XLogP2.32
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.21
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 4-[methyl-(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic 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

4-[methyl-(2,3,4,5,6-pentamethylbenzoyl)amino]butanoic acid
CID 43092358
4-[(3,6-difluoro-2-methoxybenzoyl)-methylamino]butanoic acid
CID 119346965
4-[methyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]butanoic acid
CID 43151815
4-[hydroxy(methyl)amino]butanoic acid
CID 130868262
4-[(4-acetylbenzoyl)-methylamino]butanoic acid
CID 119172709
4-[methyl-[(2,3,5,6-tetrafluorophenyl)carbamoyl]amino]butanoic acid
CID 107642210
4-[(2-chlorobenzoyl)-methylamino]butanoic acid
CID 43090074
4-[(1-ethylpyrazole-4-carbonyl)-methylamino]butanoic acid
CID 119173115
5-[carboxy(methyl)amino]pentanoic acid
CID 89340824
4-[methyl(1H-pyrazole-5-carbonyl)amino]butanoic acid
CID 43172441
4-[methyl(1H-pyrazole-4-carbonyl)amino]butanoic acid
CID 43565635
4-[methyl-(4-methylthiophene-2-carbonyl)amino]butanoic acid
CID 110836782

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid?
The IUPAC name of 4-[methyl-(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid (CID 43403414) is 4-[methyl-(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid.
What is the SMILES notation for 4-[methyl-(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid?
The canonical SMILES for 4-[methyl-(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid is CN(CCCC(=O)O)C(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 4-[methyl-(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid?
The InChIKey is BLLPJRHIXGYATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F5NO3/c1-18(4-2-3-5(19)20)12(21)6-7(13)9(15)11(17)10(16)8(6)14/h2-4H2,1H3,(H,19,20).
What are the key properties of 4-[methyl-(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid?
4-[methyl-(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid has a molecular weight of 311.21 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid is sourced from PubChem (CID 43403414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).