6-(3-prop-2-enylanilino)-2-(trifluoromethyl)pyridine-3-carboxylic acid

C16H13F3N2O2 — CID 163413507

IUPAC6-(3-prop-2-enylanilino)-2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESC=CCc1cccc(Nc2ccc(C(=O)O)c(C(F)(F)F)n2)c1
InChIInChI=1S/C16H13F3N2O2/c1-2-4-10-5-3-6-11(9-10)20-13-8-7-12(15(22)23)14(21-13)16(17,18)19/h2-3,5-9H,1,4H2,(H,20,21)(H,22,23)
InChIKeyACMCQLLJQGJQEE-UHFFFAOYSA-N
MW322.29 g/mol
LogP4.27
Rot. Bonds5

About 6-(3-prop-2-enylanilino)-2-(trifluoromethyl)pyridine-3-carboxylic acid

6-(3-prop-2-enylanilino)-2-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 163413507) has the molecular formula C16H13F3N2O2 and a molecular weight of 322.29 g/mol. Its IUPAC name is 6-(3-prop-2-enylanilino)-2-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(3-prop-2-enylanilino)-2-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID163413507
Molecular FormulaC16H13F3N2O2
Molecular Weight322.29 g/mol
Exact Mass322.09
IUPAC Name6-(3-prop-2-enylanilino)-2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESC=CCc1cccc(Nc2ccc(C(=O)O)c(C(F)(F)F)n2)c1
InChIInChI=1S/C16H13F3N2O2/c1-2-4-10-5-3-6-11(9-10)20-13-8-7-12(15(22)23)14(21-13)16(17,18)19/h2-3,5-9H,1,4H2,(H,20,21)(H,22,23)
InChIKeyACMCQLLJQGJQEE-UHFFFAOYSA-N
XLogP4.27
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(propylamino)-2-(trifluoromethyl)pyridine-3-carboxylic acid
CID 165493380
2-(3-fluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 16719433
2-[3-(trifluoromethyl)anilino]quinoline-7-carboxylic acid
CID 174186287
3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193381
3,7-bis(prop-2-enyl)naphthalene-1-carboxylic acid
CID 139984857
6-[3-(trifluoromethyl)anilino]pyridazine-3-carboxylic acid
CID 60790862
[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenyl] 2-[3-(trifluoromethyl)anilino]benzoate
CID 127027850
N-benzyl-2-prop-2-enyl-5-(trifluoromethyl)benzamide
CID 132601511
2-chloro-6-[3-(trifluoromethyl)anilino]pyridine-4-carboxylic acid
CID 43343615
N-[3-[[2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 166632333
2-[3-(trifluoromethyl)anilino]quinoline-4-carboxylate
CID 3503074
N-prop-2-enyl-5-[3-(trifluoromethyl)anilino]pyrazine-2-carboxamide
CID 109272085

Frequently Asked Questions

What is the IUPAC name of 6-(3-prop-2-enylanilino)-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-(3-prop-2-enylanilino)-2-(trifluoromethyl)pyridine-3-carboxylic acid (CID 163413507) is 6-(3-prop-2-enylanilino)-2-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(3-prop-2-enylanilino)-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-(3-prop-2-enylanilino)-2-(trifluoromethyl)pyridine-3-carboxylic acid is C=CCc1cccc(Nc2ccc(C(=O)O)c(C(F)(F)F)n2)c1.
What is the InChIKey of 6-(3-prop-2-enylanilino)-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is ACMCQLLJQGJQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O2/c1-2-4-10-5-3-6-11(9-10)20-13-8-7-12(15(22)23)14(21-13)16(17,18)19/h2-3,5-9H,1,4H2,(H,20,21)(H,22,23).
What are the key properties of 6-(3-prop-2-enylanilino)-2-(trifluoromethyl)pyridine-3-carboxylic acid?
6-(3-prop-2-enylanilino)-2-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 322.29 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-prop-2-enylanilino)-2-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 163413507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).