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

C14H19F3N2O2 — CID 63726558

IUPAC4-[3-(dimethylamino)propyl-methylamino]-2-(trifluoromethyl)benzoic acid
SMILESCN(C)CCCN(C)c1ccc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C14H19F3N2O2/c1-18(2)7-4-8-19(3)10-5-6-11(13(20)21)12(9-10)14(15,16)17/h5-6,9H,4,7-8H2,1-3H3,(H,20,21)
InChIKeyLKDHGRIWWCGSJI-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.79
Rot. Bonds6

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

4-[3-(dimethylamino)propyl-methylamino]-2-(trifluoromethyl)benzoic acid (PubChem CID 63726558) has the molecular formula C14H19F3N2O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propyl-methylamino]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[3-(dimethylamino)propyl-methylamino]-2-(trifluoromethyl)benzoic acid
PubChem CID63726558
Molecular FormulaC14H19F3N2O2
Molecular Weight304.31 g/mol
Exact Mass304.14
IUPAC Name4-[3-(dimethylamino)propyl-methylamino]-2-(trifluoromethyl)benzoic acid
SMILESCN(C)CCCN(C)c1ccc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C14H19F3N2O2/c1-18(2)7-4-8-19(3)10-5-6-11(13(20)21)12(9-10)14(15,16)17/h5-6,9H,4,7-8H2,1-3H3,(H,20,21)
InChIKeyLKDHGRIWWCGSJI-UHFFFAOYSA-N
XLogP2.79
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(dimethylamino)propyl-methylamino]benzoic acid
CID 63695251
4-[butyl(ethyl)amino]-2-(trifluoromethyl)benzoic acid
CID 62701815
4-[5-hydroxypentyl(methyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 107199811
4-[3-(dimethylamino)propyl-ethylamino]-2-methylbenzoic acid
CID 102993991
2-amino-4-[3-(dimethylamino)propyl-ethylamino]benzoic acid
CID 102995966
3-[N-methyl-4-sulfamoyl-3-(trifluoromethyl)anilino]propanoic acid
CID 122059447
2-chloro-4-[3-methoxypropyl(methyl)amino]benzoic acid
CID 63008083
4-[methyl-(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzoic acid
CID 82736917
4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-(trifluoromethyl)benzoic acid
CID 62711723
4-[2-aminoethyl(ethyl)amino]-2-(trifluoromethyl)benzamide
CID 114900716
4-Fluoro-2-(trifluoromethyl)benzoic acid, sodium salt
CID 178187701
2-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79876689

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)propyl-methylamino]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[3-(dimethylamino)propyl-methylamino]-2-(trifluoromethyl)benzoic acid (CID 63726558) is 4-[3-(dimethylamino)propyl-methylamino]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[3-(dimethylamino)propyl-methylamino]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[3-(dimethylamino)propyl-methylamino]-2-(trifluoromethyl)benzoic acid is CN(C)CCCN(C)c1ccc(C(=O)O)c(C(F)(F)F)c1.
What is the InChIKey of 4-[3-(dimethylamino)propyl-methylamino]-2-(trifluoromethyl)benzoic acid?
The InChIKey is LKDHGRIWWCGSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2/c1-18(2)7-4-8-19(3)10-5-6-11(13(20)21)12(9-10)14(15,16)17/h5-6,9H,4,7-8H2,1-3H3,(H,20,21).
What are the key properties of 4-[3-(dimethylamino)propyl-methylamino]-2-(trifluoromethyl)benzoic acid?
4-[3-(dimethylamino)propyl-methylamino]-2-(trifluoromethyl)benzoic acid has a molecular weight of 304.31 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)propyl-methylamino]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 63726558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).