4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-2,3-difluorobenzoic acid

C13H16F2N2O3 — CID 106278422

IUPAC4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-2,3-difluorobenzoic acid
SMILESCNC(=O)C(C)(C)CNc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C13H16F2N2O3/c1-13(2,12(20)16-3)6-17-8-5-4-7(11(18)19)9(14)10(8)15/h4-5,17H,6H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyKSZXGVCLGFNJPW-UHFFFAOYSA-N
MW286.28 g/mol
LogP1.85
Rot. Bonds5

About 4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-2,3-difluorobenzoic acid

4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-2,3-difluorobenzoic acid (PubChem CID 106278422) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is 4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-2,3-difluorobenzoic acid.

Molecular Properties

Compound Name4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-2,3-difluorobenzoic acid
PubChem CID106278422
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-2,3-difluorobenzoic acid
SMILESCNC(=O)C(C)(C)CNc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C13H16F2N2O3/c1-13(2,12(20)16-3)6-17-8-5-4-7(11(18)19)9(14)10(8)15/h4-5,17H,6H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyKSZXGVCLGFNJPW-UHFFFAOYSA-N
XLogP1.85
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-ethyl-2-hydroxybutyl)amino]-2,3-difluorobenzoic acid
CID 79840871
2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-3-fluoropyridine-4-carboxylic acid
CID 106278197
2,3-difluoro-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]benzoic acid
CID 106257639
2,3-difluoro-4-(2,3,3-trimethylbutylamino)benzoic acid
CID 83144082
2,3-difluoro-4-[[2-methyl-3-(methylamino)propyl]amino]benzoic acid
CID 113282671
2,3-difluoro-4-(2-methoxyethylamino)benzoic acid
CID 79837878
4-[(3-amino-3-oxopropyl)amino]-2,3-difluorobenzoic acid
CID 79837698
2,3-difluoro-4-[2-(trifluoromethylsulfanyl)ethylamino]benzoic acid
CID 106431100
4-amino-3-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid
CID 114167709
2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-5-fluoropyridine-3-carboxylic acid
CID 106278118
2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoyl]benzoic acid
CID 106275615
3-(4-fluoro-2-nitroanilino)-N,2,2-trimethylpropanamide
CID 103823168

Frequently Asked Questions

What is the IUPAC name of 4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-2,3-difluorobenzoic acid?
The IUPAC name of 4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-2,3-difluorobenzoic acid (CID 106278422) is 4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-2,3-difluorobenzoic acid.
What is the SMILES notation for 4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-2,3-difluorobenzoic acid?
The canonical SMILES for 4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-2,3-difluorobenzoic acid is CNC(=O)C(C)(C)CNc1ccc(C(=O)O)c(F)c1F.
What is the InChIKey of 4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-2,3-difluorobenzoic acid?
The InChIKey is KSZXGVCLGFNJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3/c1-13(2,12(20)16-3)6-17-8-5-4-7(11(18)19)9(14)10(8)15/h4-5,17H,6H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-2,3-difluorobenzoic acid?
4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-2,3-difluorobenzoic acid has a molecular weight of 286.28 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-2,3-difluorobenzoic acid is sourced from PubChem (CID 106278422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).