4-(pyridin-4-ylmethylamino)-2-(trifluoromethyl)benzoic acid

C14H11F3N2O2 — CID 62710278

IUPAC4-(pyridin-4-ylmethylamino)-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(NCc2ccncc2)cc1C(F)(F)F
InChIInChI=1S/C14H11F3N2O2/c15-14(16,17)12-7-10(1-2-11(12)13(20)21)19-8-9-3-5-18-6-4-9/h1-7,19H,8H2,(H,20,21)
InChIKeyLCMBBXZAKVRUPG-UHFFFAOYSA-N
MW296.25 g/mol
LogP3.41
Rot. Bonds4

About 4-(pyridin-4-ylmethylamino)-2-(trifluoromethyl)benzoic acid

4-(pyridin-4-ylmethylamino)-2-(trifluoromethyl)benzoic acid (PubChem CID 62710278) has the molecular formula C14H11F3N2O2 and a molecular weight of 296.25 g/mol. Its IUPAC name is 4-(pyridin-4-ylmethylamino)-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(pyridin-4-ylmethylamino)-2-(trifluoromethyl)benzoic acid
PubChem CID62710278
Molecular FormulaC14H11F3N2O2
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC Name4-(pyridin-4-ylmethylamino)-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(NCc2ccncc2)cc1C(F)(F)F
InChIInChI=1S/C14H11F3N2O2/c15-14(16,17)12-7-10(1-2-11(12)13(20)21)19-8-9-3-5-18-6-4-9/h1-7,19H,8H2,(H,20,21)
InChIKeyLCMBBXZAKVRUPG-UHFFFAOYSA-N
XLogP3.41
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-(pyridin-4-ylmethylamino)benzoic acid
CID 17058958
4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709766
5-(pyridin-4-ylmethylamino)benzene-1,3-dicarboxylic acid
CID 101486213
4-(2-imidazol-1-ylethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709977
4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-(trifluoromethyl)benzoic acid
CID 106409510
4-(2-methylsulfanylethylamino)-2-(trifluoromethyl)benzoic acid
CID 63962749
4-(2-bromoprop-2-enylamino)-2-(trifluoromethyl)benzoic acid
CID 113465202
4-(2-pyrazol-1-ylethylamino)-2-(trifluoromethyl)benzoic acid
CID 62711712
4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-(trifluoromethyl)benzoic acid
CID 62711723
4-(2-sulfamoylethylamino)-2-(trifluoromethyl)benzoic acid
CID 62711833
4-(3-methylsulfanylpropylamino)-2-(trifluoromethyl)benzoic acid
CID 63963605
4-(cyclohexylmethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709782

Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-4-ylmethylamino)-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(pyridin-4-ylmethylamino)-2-(trifluoromethyl)benzoic acid (CID 62710278) is 4-(pyridin-4-ylmethylamino)-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(pyridin-4-ylmethylamino)-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(pyridin-4-ylmethylamino)-2-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(NCc2ccncc2)cc1C(F)(F)F.
What is the InChIKey of 4-(pyridin-4-ylmethylamino)-2-(trifluoromethyl)benzoic acid?
The InChIKey is LCMBBXZAKVRUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2/c15-14(16,17)12-7-10(1-2-11(12)13(20)21)19-8-9-3-5-18-6-4-9/h1-7,19H,8H2,(H,20,21).
What are the key properties of 4-(pyridin-4-ylmethylamino)-2-(trifluoromethyl)benzoic acid?
4-(pyridin-4-ylmethylamino)-2-(trifluoromethyl)benzoic acid has a molecular weight of 296.25 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-4-ylmethylamino)-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 62710278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).