4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-(trifluoromethyl)benzoic acid

C14H19F3N2O2 — CID 62711723

IUPAC4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-(trifluoromethyl)benzoic acid
SMILESCN(C)C(C)(C)CNc1ccc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C14H19F3N2O2/c1-13(2,19(3)4)8-18-9-5-6-10(12(20)21)11(7-9)14(15,16)17/h5-7,18H,8H2,1-4H3,(H,20,21)
InChIKeyOAQAFLQFUYYNLP-UHFFFAOYSA-N
MW304.31 g/mol
LogP3.16
Rot. Bonds5

About 4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-(trifluoromethyl)benzoic acid

4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-(trifluoromethyl)benzoic acid (PubChem CID 62711723) has the molecular formula C14H19F3N2O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is 4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-(trifluoromethyl)benzoic acid
PubChem CID62711723
Molecular FormulaC14H19F3N2O2
Molecular Weight304.31 g/mol
Exact Mass304.14
IUPAC Name4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-(trifluoromethyl)benzoic acid
SMILESCN(C)C(C)(C)CNc1ccc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C14H19F3N2O2/c1-13(2,19(3)4)8-18-9-5-6-10(12(20)21)11(7-9)14(15,16)17/h5-7,18H,8H2,1-4H3,(H,20,21)
InChIKeyOAQAFLQFUYYNLP-UHFFFAOYSA-N
XLogP3.16
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709766
2-bromo-4-[[2-(dimethylamino)-2-methylpropyl]amino]benzoic acid
CID 107281842
4-(2-methylsulfanylethylamino)-2-(trifluoromethyl)benzoic acid
CID 63962749
2-[[2-(dimethylamino)-2-methylpropyl]amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79876215
4-(3-methylsulfanylpropylamino)-2-(trifluoromethyl)benzoic acid
CID 63963605
4-(2-bromoprop-2-enylamino)-2-(trifluoromethyl)benzoic acid
CID 113465202
4-(2-sulfamoylethylamino)-2-(trifluoromethyl)benzoic acid
CID 62711833
4-(pyridin-4-ylmethylamino)-2-(trifluoromethyl)benzoic acid
CID 62710278
4-(cyclohexylmethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709782
4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-(trifluoromethyl)benzoic acid
CID 106409510
4-(2-butoxyethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709477
4-[(2-methylcyclopentyl)methylamino]-2-(trifluoromethyl)benzoic acid
CID 107420706

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-(trifluoromethyl)benzoic acid (CID 62711723) is 4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-(trifluoromethyl)benzoic acid is CN(C)C(C)(C)CNc1ccc(C(=O)O)c(C(F)(F)F)c1.
What is the InChIKey of 4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-(trifluoromethyl)benzoic acid?
The InChIKey is OAQAFLQFUYYNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2/c1-13(2,19(3)4)8-18-9-5-6-10(12(20)21)11(7-9)14(15,16)17/h5-7,18H,8H2,1-4H3,(H,20,21).
What are the key properties of 4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-(trifluoromethyl)benzoic acid?
4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-(trifluoromethyl)benzoic acid has a molecular weight of 304.31 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 62711723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).