5-[1-(dimethylamino)propan-2-ylamino]-2-(trifluoromethyl)benzoic acid

C13H17F3N2O2 — CID 82950080

IUPAC5-[1-(dimethylamino)propan-2-ylamino]-2-(trifluoromethyl)benzoic acid
SMILESCC(CN(C)C)Nc1ccc(C(F)(F)F)c(C(=O)O)c1
InChIInChI=1S/C13H17F3N2O2/c1-8(7-18(2)3)17-9-4-5-11(13(14,15)16)10(6-9)12(19)20/h4-6,8,17H,7H2,1-3H3,(H,19,20)
InChIKeySCDHSJADMKMTBA-UHFFFAOYSA-N
MW290.29 g/mol
LogP2.77
Rot. Bonds5

About 5-[1-(dimethylamino)propan-2-ylamino]-2-(trifluoromethyl)benzoic acid

5-[1-(dimethylamino)propan-2-ylamino]-2-(trifluoromethyl)benzoic acid (PubChem CID 82950080) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.29 g/mol. Its IUPAC name is 5-[1-(dimethylamino)propan-2-ylamino]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name5-[1-(dimethylamino)propan-2-ylamino]-2-(trifluoromethyl)benzoic acid
PubChem CID82950080
Molecular FormulaC13H17F3N2O2
Molecular Weight290.29 g/mol
Exact Mass290.12
IUPAC Name5-[1-(dimethylamino)propan-2-ylamino]-2-(trifluoromethyl)benzoic acid
SMILESCC(CN(C)C)Nc1ccc(C(F)(F)F)c(C(=O)O)c1
InChIInChI=1S/C13H17F3N2O2/c1-8(7-18(2)3)17-9-4-5-11(13(14,15)16)10(6-9)12(19)20/h4-6,8,17H,7H2,1-3H3,(H,19,20)
InChIKeySCDHSJADMKMTBA-UHFFFAOYSA-N
XLogP2.77
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-[1-(dimethylamino)propan-2-ylamino]-2-(trifluoromethyl)benzoic 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 5-[1-(dimethylamino)propan-2-ylamino]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 5-[1-(dimethylamino)propan-2-ylamino]-2-(trifluoromethyl)benzoic acid (CID 82950080) is 5-[1-(dimethylamino)propan-2-ylamino]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 5-[1-(dimethylamino)propan-2-ylamino]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 5-[1-(dimethylamino)propan-2-ylamino]-2-(trifluoromethyl)benzoic acid is CC(CN(C)C)Nc1ccc(C(F)(F)F)c(C(=O)O)c1.
What is the InChIKey of 5-[1-(dimethylamino)propan-2-ylamino]-2-(trifluoromethyl)benzoic acid?
The InChIKey is SCDHSJADMKMTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c1-8(7-18(2)3)17-9-4-5-11(13(14,15)16)10(6-9)12(19)20/h4-6,8,17H,7H2,1-3H3,(H,19,20).
What are the key properties of 5-[1-(dimethylamino)propan-2-ylamino]-2-(trifluoromethyl)benzoic acid?
5-[1-(dimethylamino)propan-2-ylamino]-2-(trifluoromethyl)benzoic acid has a molecular weight of 290.29 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(dimethylamino)propan-2-ylamino]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 82950080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).