4-(2-carbamoyl-4-fluoroanilino)-2,2-dimethylbutanoic acid

C13H17FN2O3 — CID 114285529

IUPAC4-(2-carbamoyl-4-fluoroanilino)-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNc1ccc(F)cc1C(N)=O)C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-13(2,12(18)19)5-6-16-10-4-3-8(14)7-9(10)11(15)17/h3-4,7,16H,5-6H2,1-2H3,(H2,15,17)(H,18,19)
InChIKeyBXPSCZSJGDLBJG-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.84
Rot. Bonds6

About 4-(2-carbamoyl-4-fluoroanilino)-2,2-dimethylbutanoic acid

4-(2-carbamoyl-4-fluoroanilino)-2,2-dimethylbutanoic acid (PubChem CID 114285529) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 4-(2-carbamoyl-4-fluoroanilino)-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(2-carbamoyl-4-fluoroanilino)-2,2-dimethylbutanoic acid
PubChem CID114285529
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name4-(2-carbamoyl-4-fluoroanilino)-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNc1ccc(F)cc1C(N)=O)C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-13(2,12(18)19)5-6-16-10-4-3-8(14)7-9(10)11(15)17/h3-4,7,16H,5-6H2,1-2H3,(H2,15,17)(H,18,19)
InChIKeyBXPSCZSJGDLBJG-UHFFFAOYSA-N
XLogP1.84
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-aminopropylamino)-5-fluorobenzamide
CID 63674481
2-[(2-amino-2-methylpropyl)amino]-5-fluorobenzamide
CID 115303646
4-(2-carbamoyl-4-fluoroanilino)-4-methylpentanoic acid
CID 63674099
methyl 5-fluoro-2-[(3-methoxy-3-methylbutyl)amino]benzoate
CID 106675284
2-[2-(2-aminophenoxy)ethylamino]-5-fluorobenzamide
CID 63673977
2-[(2-carbamoyl-4-fluoroanilino)methyl]pyridine-4-carboxylic acid
CID 114324590
5-fluoro-2-(4-methylpentylamino)benzoic acid
CID 63672827
2-[[2-(aminomethyl)phenyl]methylamino]-5-fluorobenzamide
CID 63673130
2-(2-carbamothioyl-4-fluoroanilino)ethyl carbamate
CID 83205178
2-(2,2-dimethylpropylamino)-5-fluorobenzoic acid
CID 63675024
1-[5-fluoro-2-(2-hydroxyethylamino)phenyl]ethanone
CID 130609429
2-(1-aminopropan-2-ylamino)-5-fluorobenzamide
CID 63731312

Frequently Asked Questions

What is the IUPAC name of 4-(2-carbamoyl-4-fluoroanilino)-2,2-dimethylbutanoic acid?
The IUPAC name of 4-(2-carbamoyl-4-fluoroanilino)-2,2-dimethylbutanoic acid (CID 114285529) is 4-(2-carbamoyl-4-fluoroanilino)-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-(2-carbamoyl-4-fluoroanilino)-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-(2-carbamoyl-4-fluoroanilino)-2,2-dimethylbutanoic acid is CC(C)(CCNc1ccc(F)cc1C(N)=O)C(=O)O.
What is the InChIKey of 4-(2-carbamoyl-4-fluoroanilino)-2,2-dimethylbutanoic acid?
The InChIKey is BXPSCZSJGDLBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-13(2,12(18)19)5-6-16-10-4-3-8(14)7-9(10)11(15)17/h3-4,7,16H,5-6H2,1-2H3,(H2,15,17)(H,18,19).
What are the key properties of 4-(2-carbamoyl-4-fluoroanilino)-2,2-dimethylbutanoic acid?
4-(2-carbamoyl-4-fluoroanilino)-2,2-dimethylbutanoic acid has a molecular weight of 268.29 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carbamoyl-4-fluoroanilino)-2,2-dimethylbutanoic acid is sourced from PubChem (CID 114285529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).