2-[3-(methylamino)propanoylamino]-4-(trifluoromethyl)benzoic acid

C12H13F3N2O3 — CID 79532254

IUPAC2-[3-(methylamino)propanoylamino]-4-(trifluoromethyl)benzoic acid
SMILESCNCCC(=O)Nc1cc(C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C12H13F3N2O3/c1-16-5-4-10(18)17-9-6-7(12(13,14)15)2-3-8(9)11(19)20/h2-3,6,16H,4-5H2,1H3,(H,17,18)(H,19,20)
InChIKeyGQTQYLMMACERAT-UHFFFAOYSA-N
MW290.24 g/mol
LogP1.95
Rot. Bonds5

About 2-[3-(methylamino)propanoylamino]-4-(trifluoromethyl)benzoic acid

2-[3-(methylamino)propanoylamino]-4-(trifluoromethyl)benzoic acid (PubChem CID 79532254) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is 2-[3-(methylamino)propanoylamino]-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[3-(methylamino)propanoylamino]-4-(trifluoromethyl)benzoic acid
PubChem CID79532254
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC Name2-[3-(methylamino)propanoylamino]-4-(trifluoromethyl)benzoic acid
SMILESCNCCC(=O)Nc1cc(C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C12H13F3N2O3/c1-16-5-4-10(18)17-9-6-7(12(13,14)15)2-3-8(9)11(19)20/h2-3,6,16H,4-5H2,1H3,(H,17,18)(H,19,20)
InChIKeyGQTQYLMMACERAT-UHFFFAOYSA-N
XLogP1.95
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)benzoic acid
CID 79532501
2-(prop-2-ynylcarbamoylamino)-4-(trifluoromethyl)benzoic acid
CID 79532829
3-(methylamino)-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one
CID 102756704
2-[(2-amino-2-methylbutanoyl)amino]-4-(trifluoromethyl)benzoic acid
CID 79812505
N-[2-(methanesulfonamido)-5-(trifluoromethyl)phenyl]-4-(methylamino)butanamide
CID 119775808
4-bromo-2-[4-(methylamino)butanoylamino]benzoic acid
CID 61160936
N-[2-(2,2-difluoroethylsulfanyl)-5-(trifluoromethyl)phenyl]-4-(methylamino)butanamide;hydrochloride
CID 119795133
2-fluoro-4-[3-(methylamino)propanoylamino]benzoic acid
CID 114002257
2-[[(2S)-2-aminopentanoyl]amino]-4-(trifluoromethyl)benzoic acid
CID 103871095
4-hydroxy-N-[2-methyl-5-(trifluoromethyl)phenyl]butanamide
CID 79192569
3-amino-N-[2-methyl-5-(trifluoromethyl)phenyl]propanamide;hydrochloride
CID 119280151
N-[2-cyano-4-(trifluoromethyl)phenyl]-4-(methylamino)butanamide
CID 115911191

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methylamino)propanoylamino]-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[3-(methylamino)propanoylamino]-4-(trifluoromethyl)benzoic acid (CID 79532254) is 2-[3-(methylamino)propanoylamino]-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[3-(methylamino)propanoylamino]-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[3-(methylamino)propanoylamino]-4-(trifluoromethyl)benzoic acid is CNCCC(=O)Nc1cc(C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 2-[3-(methylamino)propanoylamino]-4-(trifluoromethyl)benzoic acid?
The InChIKey is GQTQYLMMACERAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c1-16-5-4-10(18)17-9-6-7(12(13,14)15)2-3-8(9)11(19)20/h2-3,6,16H,4-5H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[3-(methylamino)propanoylamino]-4-(trifluoromethyl)benzoic acid?
2-[3-(methylamino)propanoylamino]-4-(trifluoromethyl)benzoic acid has a molecular weight of 290.24 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methylamino)propanoylamino]-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 79532254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).