4,5-difluoro-2-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid

C13H16F2N2O3 — CID 62865574

IUPAC4,5-difluoro-2-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid
SMILESCC(C)CN(C)C(=O)Nc1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C13H16F2N2O3/c1-7(2)6-17(3)13(20)16-11-5-10(15)9(14)4-8(11)12(18)19/h4-5,7H,6H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyUOEWJCCJSXRDCQ-UHFFFAOYSA-N
MW286.28 g/mol
LogP2.78
Rot. Bonds4

About 4,5-difluoro-2-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid

4,5-difluoro-2-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid (PubChem CID 62865574) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is 4,5-difluoro-2-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name4,5-difluoro-2-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid
PubChem CID62865574
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name4,5-difluoro-2-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid
SMILESCC(C)CN(C)C(=O)Nc1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C13H16F2N2O3/c1-7(2)6-17(3)13(20)16-11-5-10(15)9(14)4-8(11)12(18)19/h4-5,7H,6H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyUOEWJCCJSXRDCQ-UHFFFAOYSA-N
XLogP2.78
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-hydroxy-2-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid
CID 61405805
4,5-difluoro-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid
CID 63859698
4-chloro-2-[[2-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid
CID 62335862
3-[(4-bromo-5-fluoro-2-methoxycarbonylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122089680
2-bromo-5-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid
CID 115296696
2-fluoro-5-[[2-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid
CID 55061089
2-[[3-(ethylamino)-2-methylpropanoyl]amino]-4,5-difluorobenzoic acid
CID 62865745
2-[2-(dimethylamino)ethylcarbamoylamino]-4,5-difluorobenzoic acid
CID 62866801
2-[[methyl(2-methylpropyl)carbamoyl]amino]thiophene-3-carboxylic acid
CID 63114025
4-fluoro-2-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]benzoic acid
CID 81037873
2-(2-aminobutanoylamino)-4,5-difluorobenzoic acid
CID 55129479
4,5-difluoro-2-(3-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 62866986

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 4,5-difluoro-2-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid (CID 62865574) is 4,5-difluoro-2-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 4,5-difluoro-2-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 4,5-difluoro-2-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid is CC(C)CN(C)C(=O)Nc1cc(F)c(F)cc1C(=O)O.
What is the InChIKey of 4,5-difluoro-2-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid?
The InChIKey is UOEWJCCJSXRDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3/c1-7(2)6-17(3)13(20)16-11-5-10(15)9(14)4-8(11)12(18)19/h4-5,7H,6H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 4,5-difluoro-2-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid?
4,5-difluoro-2-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid has a molecular weight of 286.28 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 62865574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).