5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]amino]benzoic acid

C19H13F3N2O2 — CID 25188662

IUPAC5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]amino]benzoic acid
SMILESCc1ccc(Nc2ccc(-c3c(F)ccc(F)c3F)nc2)c(C(=O)O)c1
InChIInChI=1S/C19H13F3N2O2/c1-10-2-6-15(12(8-10)19(25)26)24-11-3-7-16(23-9-11)17-13(20)4-5-14(21)18(17)22/h2-9,24H,1H3,(H,25,26)
InChIKeyKTBJLLPRVLRLHC-UHFFFAOYSA-N
MW358.32 g/mol
LogP4.92
Rot. Bonds4

About 5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]amino]benzoic acid

5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]amino]benzoic acid (PubChem CID 25188662) has the molecular formula C19H13F3N2O2 and a molecular weight of 358.32 g/mol. Its IUPAC name is 5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]amino]benzoic acid.

Molecular Properties

Compound Name5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]amino]benzoic acid
PubChem CID25188662
Molecular FormulaC19H13F3N2O2
Molecular Weight358.32 g/mol
Exact Mass358.09
IUPAC Name5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]amino]benzoic acid
SMILESCc1ccc(Nc2ccc(-c3c(F)ccc(F)c3F)nc2)c(C(=O)O)c1
InChIInChI=1S/C19H13F3N2O2/c1-10-2-6-15(12(8-10)19(25)26)24-11-3-7-16(23-9-11)17-13(20)4-5-14(21)18(17)22/h2-9,24H,1H3,(H,25,26)
InChIKeyKTBJLLPRVLRLHC-UHFFFAOYSA-N
XLogP4.92
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]amino]benzoic acid?
The IUPAC name of 5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]amino]benzoic acid (CID 25188662) is 5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]amino]benzoic acid.
What is the SMILES notation for 5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]amino]benzoic acid?
The canonical SMILES for 5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]amino]benzoic acid is Cc1ccc(Nc2ccc(-c3c(F)ccc(F)c3F)nc2)c(C(=O)O)c1.
What is the InChIKey of 5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]amino]benzoic acid?
The InChIKey is KTBJLLPRVLRLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2O2/c1-10-2-6-15(12(8-10)19(25)26)24-11-3-7-16(23-9-11)17-13(20)4-5-14(21)18(17)22/h2-9,24H,1H3,(H,25,26).
What are the key properties of 5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]amino]benzoic acid?
5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]amino]benzoic acid has a molecular weight of 358.32 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]amino]benzoic acid is sourced from PubChem (CID 25188662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).