2-[2-fluoro-4-[3-(2,2,2-trifluoroethoxy)phenyl]anilino]-6-methylpyridine-3-carboxylic acid

C21H16F4N2O3 — CID 67977368

IUPAC2-[2-fluoro-4-[3-(2,2,2-trifluoroethoxy)phenyl]anilino]-6-methylpyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c(Nc2ccc(-c3cccc(OCC(F)(F)F)c3)cc2F)n1
InChIInChI=1S/C21H16F4N2O3/c1-12-5-7-16(20(28)29)19(26-12)27-18-8-6-14(10-17(18)22)13-3-2-4-15(9-13)30-11-21(23,24)25/h2-10H,11H2,1H3,(H,26,27)(H,28,29)
InChIKeyWZDHZRBWPPIAAC-UHFFFAOYSA-N
MW420.36 g/mol
LogP5.58
Rot. Bonds6

About 2-[2-fluoro-4-[3-(2,2,2-trifluoroethoxy)phenyl]anilino]-6-methylpyridine-3-carboxylic acid

2-[2-fluoro-4-[3-(2,2,2-trifluoroethoxy)phenyl]anilino]-6-methylpyridine-3-carboxylic acid (PubChem CID 67977368) has the molecular formula C21H16F4N2O3 and a molecular weight of 420.36 g/mol. Its IUPAC name is 2-[2-fluoro-4-[3-(2,2,2-trifluoroethoxy)phenyl]anilino]-6-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-[3-(2,2,2-trifluoroethoxy)phenyl]anilino]-6-methylpyridine-3-carboxylic acid
PubChem CID67977368
Molecular FormulaC21H16F4N2O3
Molecular Weight420.36 g/mol
Exact Mass420.11
IUPAC Name2-[2-fluoro-4-[3-(2,2,2-trifluoroethoxy)phenyl]anilino]-6-methylpyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c(Nc2ccc(-c3cccc(OCC(F)(F)F)c3)cc2F)n1
InChIInChI=1S/C21H16F4N2O3/c1-12-5-7-16(20(28)29)19(26-12)27-18-8-6-14(10-17(18)22)13-3-2-4-15(9-13)30-11-21(23,24)25/h2-10H,11H2,1H3,(H,26,27)(H,28,29)
InChIKeyWZDHZRBWPPIAAC-UHFFFAOYSA-N
XLogP5.58
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.36
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[3-(2,2,2-trifluoroethoxy)phenyl]anilino]-6-methylpyridine-3-carboxylic acid?
The IUPAC name of 2-[2-fluoro-4-[3-(2,2,2-trifluoroethoxy)phenyl]anilino]-6-methylpyridine-3-carboxylic acid (CID 67977368) is 2-[2-fluoro-4-[3-(2,2,2-trifluoroethoxy)phenyl]anilino]-6-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-fluoro-4-[3-(2,2,2-trifluoroethoxy)phenyl]anilino]-6-methylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-fluoro-4-[3-(2,2,2-trifluoroethoxy)phenyl]anilino]-6-methylpyridine-3-carboxylic acid is Cc1ccc(C(=O)O)c(Nc2ccc(-c3cccc(OCC(F)(F)F)c3)cc2F)n1.
What is the InChIKey of 2-[2-fluoro-4-[3-(2,2,2-trifluoroethoxy)phenyl]anilino]-6-methylpyridine-3-carboxylic acid?
The InChIKey is WZDHZRBWPPIAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N2O3/c1-12-5-7-16(20(28)29)19(26-12)27-18-8-6-14(10-17(18)22)13-3-2-4-15(9-13)30-11-21(23,24)25/h2-10H,11H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 2-[2-fluoro-4-[3-(2,2,2-trifluoroethoxy)phenyl]anilino]-6-methylpyridine-3-carboxylic acid?
2-[2-fluoro-4-[3-(2,2,2-trifluoroethoxy)phenyl]anilino]-6-methylpyridine-3-carboxylic acid has a molecular weight of 420.36 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[3-(2,2,2-trifluoroethoxy)phenyl]anilino]-6-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 67977368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).