2-fluoro-4-[3-(methylamino)propanoylamino]benzoic acid

C11H13FN2O3 — CID 114002257

IUPAC2-fluoro-4-[3-(methylamino)propanoylamino]benzoic acid
SMILESCNCCC(=O)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C11H13FN2O3/c1-13-5-4-10(15)14-7-2-3-8(11(16)17)9(12)6-7/h2-3,6,13H,4-5H2,1H3,(H,14,15)(H,16,17)
InChIKeyGOEQYLYDUSKMTJ-UHFFFAOYSA-N
MW240.23 g/mol
LogP1.07
Rot. Bonds5

About 2-fluoro-4-[3-(methylamino)propanoylamino]benzoic acid

2-fluoro-4-[3-(methylamino)propanoylamino]benzoic acid (PubChem CID 114002257) has the molecular formula C11H13FN2O3 and a molecular weight of 240.23 g/mol. Its IUPAC name is 2-fluoro-4-[3-(methylamino)propanoylamino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[3-(methylamino)propanoylamino]benzoic acid
PubChem CID114002257
Molecular FormulaC11H13FN2O3
Molecular Weight240.23 g/mol
Exact Mass240.09
IUPAC Name2-fluoro-4-[3-(methylamino)propanoylamino]benzoic acid
SMILESCNCCC(=O)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C11H13FN2O3/c1-13-5-4-10(15)14-7-2-3-8(11(16)17)9(12)6-7/h2-3,6,13H,4-5H2,1H3,(H,14,15)(H,16,17)
InChIKeyGOEQYLYDUSKMTJ-UHFFFAOYSA-N
XLogP1.07
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-[4-(methylamino)butanoylamino]benzoic acid
CID 113342153
N-(3,4-difluorophenyl)-4-(methylamino)butanamide
CID 60843097
4-(but-3-enoylamino)-2-fluorobenzoic acid
CID 107792832
N-(3-fluoro-4-methylphenyl)-4-(methylamino)butanamide
CID 60841509
4-(2-aminoethylcarbamoylamino)-2-fluorobenzoic acid
CID 107796038
4-[2-(dimethylamino)ethylcarbamoylamino]-2-fluorobenzoic acid
CID 107795716
2-fluoro-4-(pentylcarbamoylamino)benzoic acid
CID 107795733
2-fluoro-4-[(5-methylfuran-2-carbonyl)amino]benzoic acid
CID 103791548
2-fluoro-4-(3-pyridin-2-ylpropanoylamino)benzoic acid
CID 107526552
2,3-dimethyl-5-[3-(methylamino)propanoylamino]benzoic acid
CID 63021225
4-(tert-butylamino)-2-fluorobenzoic acid
CID 66789371
4-[[ethyl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 107793055

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-(methylamino)propanoylamino]benzoic acid?
The IUPAC name of 2-fluoro-4-[3-(methylamino)propanoylamino]benzoic acid (CID 114002257) is 2-fluoro-4-[3-(methylamino)propanoylamino]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[3-(methylamino)propanoylamino]benzoic acid?
The canonical SMILES for 2-fluoro-4-[3-(methylamino)propanoylamino]benzoic acid is CNCCC(=O)Nc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-[3-(methylamino)propanoylamino]benzoic acid?
The InChIKey is GOEQYLYDUSKMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O3/c1-13-5-4-10(15)14-7-2-3-8(11(16)17)9(12)6-7/h2-3,6,13H,4-5H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-fluoro-4-[3-(methylamino)propanoylamino]benzoic acid?
2-fluoro-4-[3-(methylamino)propanoylamino]benzoic acid has a molecular weight of 240.23 g/mol, XLogP of 1.07, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[3-(methylamino)propanoylamino]benzoic acid is sourced from PubChem (CID 114002257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).