4-[methyl-[3-(methylamino)-3-oxopropyl]amino]-3-(trifluoromethyl)benzoic acid

C13H15F3N2O3 — CID 106916147

IUPAC4-[methyl-[3-(methylamino)-3-oxopropyl]amino]-3-(trifluoromethyl)benzoic acid
SMILESCNC(=O)CCN(C)c1ccc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C13H15F3N2O3/c1-17-11(19)5-6-18(2)10-4-3-8(12(20)21)7-9(10)13(14,15)16/h3-4,7H,5-6H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyNGZQUQWSNUOICV-UHFFFAOYSA-N
MW304.27 g/mol
LogP1.98
Rot. Bonds5

About 4-[methyl-[3-(methylamino)-3-oxopropyl]amino]-3-(trifluoromethyl)benzoic acid

4-[methyl-[3-(methylamino)-3-oxopropyl]amino]-3-(trifluoromethyl)benzoic acid (PubChem CID 106916147) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is 4-[methyl-[3-(methylamino)-3-oxopropyl]amino]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[methyl-[3-(methylamino)-3-oxopropyl]amino]-3-(trifluoromethyl)benzoic acid
PubChem CID106916147
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name4-[methyl-[3-(methylamino)-3-oxopropyl]amino]-3-(trifluoromethyl)benzoic acid
SMILESCNC(=O)CCN(C)c1ccc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C13H15F3N2O3/c1-17-11(19)5-6-18(2)10-4-3-8(12(20)21)7-9(10)13(14,15)16/h3-4,7H,5-6H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyNGZQUQWSNUOICV-UHFFFAOYSA-N
XLogP1.98
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-4-[methyl-[3-(methylamino)-3-oxopropyl]amino]benzamide
CID 106914247
4-[bis(2-hydroxyethyl)amino]-3-(trifluoromethyl)benzoic acid
CID 22590154
3-[4-(hydroxymethyl)-N,2-dimethylanilino]-N-methylpropanamide
CID 106916334
3-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]-N-methylpropanamide
CID 106916319
4-methyl-3-[methyl-[3-(methylamino)-3-oxopropyl]sulfamoyl]benzoic acid
CID 104654629
4-(methylaminomethyl)-3-(trifluoromethyl)benzoic acid
CID 117219352
4-[(dimethylamino)methyl]-3-(trifluoromethyl)benzoic acid
CID 68848835
4-[2-[4-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-3-(trifluoromethyl)benzoic acid
CID 139971015
4-[2-(dimethylamino)ethyl-methylamino]-3-fluorobenzoic acid
CID 63695246
4-[methyl-[3-(methylamino)-3-oxopropyl]amino]quinoline-2-carboxylic acid
CID 106916046
3-[4-chloro-N-methyl-2-(methylaminomethyl)anilino]-N-methylpropanamide
CID 106916712
3-[benzoyl-[3-(methylamino)-3-oxopropyl]amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]-N-iodobenzamide
CID 87301301

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[3-(methylamino)-3-oxopropyl]amino]-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[methyl-[3-(methylamino)-3-oxopropyl]amino]-3-(trifluoromethyl)benzoic acid (CID 106916147) is 4-[methyl-[3-(methylamino)-3-oxopropyl]amino]-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[methyl-[3-(methylamino)-3-oxopropyl]amino]-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[methyl-[3-(methylamino)-3-oxopropyl]amino]-3-(trifluoromethyl)benzoic acid is CNC(=O)CCN(C)c1ccc(C(=O)O)cc1C(F)(F)F.
What is the InChIKey of 4-[methyl-[3-(methylamino)-3-oxopropyl]amino]-3-(trifluoromethyl)benzoic acid?
The InChIKey is NGZQUQWSNUOICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-17-11(19)5-6-18(2)10-4-3-8(12(20)21)7-9(10)13(14,15)16/h3-4,7H,5-6H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 4-[methyl-[3-(methylamino)-3-oxopropyl]amino]-3-(trifluoromethyl)benzoic acid?
4-[methyl-[3-(methylamino)-3-oxopropyl]amino]-3-(trifluoromethyl)benzoic acid has a molecular weight of 304.27 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[3-(methylamino)-3-oxopropyl]amino]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 106916147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).