4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-3,5-difluorobenzoic acid

C13H16F2N2O3 — CID 103110886

IUPAC4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-3,5-difluorobenzoic acid
SMILESCCN(C)C(=O)C(C)Nc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C13H16F2N2O3/c1-4-17(3)12(18)7(2)16-11-9(14)5-8(13(19)20)6-10(11)15/h5-7,16H,4H2,1-3H3,(H,19,20)
InChIKeyIQLBASGJWGIAMW-UHFFFAOYSA-N
MW286.28 g/mol
LogP1.94
Rot. Bonds5

About 4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-3,5-difluorobenzoic acid

4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-3,5-difluorobenzoic acid (PubChem CID 103110886) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is 4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-3,5-difluorobenzoic acid
PubChem CID103110886
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-3,5-difluorobenzoic acid
SMILESCCN(C)C(=O)C(C)Nc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C13H16F2N2O3/c1-4-17(3)12(18)7(2)16-11-9(14)5-8(13(19)20)6-10(11)15/h5-7,16H,4H2,1-3H3,(H,19,20)
InChIKeyIQLBASGJWGIAMW-UHFFFAOYSA-N
XLogP1.94
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-3,5-difluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-3,5-difluorobenzoic acid?
The IUPAC name of 4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-3,5-difluorobenzoic acid (CID 103110886) is 4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-3,5-difluorobenzoic acid?
The canonical SMILES for 4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-3,5-difluorobenzoic acid is CCN(C)C(=O)C(C)Nc1c(F)cc(C(=O)O)cc1F.
What is the InChIKey of 4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-3,5-difluorobenzoic acid?
The InChIKey is IQLBASGJWGIAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3/c1-4-17(3)12(18)7(2)16-11-9(14)5-8(13(19)20)6-10(11)15/h5-7,16H,4H2,1-3H3,(H,19,20).
What are the key properties of 4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-3,5-difluorobenzoic acid?
4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-3,5-difluorobenzoic acid has a molecular weight of 286.28 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-3,5-difluorobenzoic acid is sourced from PubChem (CID 103110886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).