methyl 5-(4-fluoro-2-prop-2-enylanilino)-2-(trifluoromethyl)pyridine-4-carboxylate

C17H14F4N2O2 — CID 170612072

IUPACmethyl 5-(4-fluoro-2-prop-2-enylanilino)-2-(trifluoromethyl)pyridine-4-carboxylate
SMILESC=CCc1cc(F)ccc1Nc1cnc(C(F)(F)F)cc1C(=O)OC
InChIInChI=1S/C17H14F4N2O2/c1-3-4-10-7-11(18)5-6-13(10)23-14-9-22-15(17(19,20)21)8-12(14)16(24)25-2/h3,5-9,23H,1,4H2,2H3
InChIKeyAILBRXMUBGFQFP-UHFFFAOYSA-N
MW354.30 g/mol
LogP4.50
Rot. Bonds5

About methyl 5-(4-fluoro-2-prop-2-enylanilino)-2-(trifluoromethyl)pyridine-4-carboxylate

methyl 5-(4-fluoro-2-prop-2-enylanilino)-2-(trifluoromethyl)pyridine-4-carboxylate (PubChem CID 170612072) has the molecular formula C17H14F4N2O2 and a molecular weight of 354.30 g/mol. Its IUPAC name is methyl 5-(4-fluoro-2-prop-2-enylanilino)-2-(trifluoromethyl)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-fluoro-2-prop-2-enylanilino)-2-(trifluoromethyl)pyridine-4-carboxylate
PubChem CID170612072
Molecular FormulaC17H14F4N2O2
Molecular Weight354.30 g/mol
Exact Mass354.10
IUPAC Namemethyl 5-(4-fluoro-2-prop-2-enylanilino)-2-(trifluoromethyl)pyridine-4-carboxylate
SMILESC=CCc1cc(F)ccc1Nc1cnc(C(F)(F)F)cc1C(=O)OC
InChIInChI=1S/C17H14F4N2O2/c1-3-4-10-7-11(18)5-6-13(10)23-14-9-22-15(17(19,20)21)8-12(14)16(24)25-2/h3,5-9,23H,1,4H2,2H3
InChIKeyAILBRXMUBGFQFP-UHFFFAOYSA-N
XLogP4.50
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.30
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-(2-aminoethyl)-4-fluoroanilino]-5-(trifluoromethyl)benzoate;hydrochloride
CID 170438032
methyl 5-(difluoromethyl)-2-(trifluoromethyl)pyridine-4-carboxylate
CID 134664339
methyl 5-(2-fluoro-4-trimethylsilylanilino)-2-(hydroxymethyl)pyridine-4-carboxylate
CID 156808771
5-(2-fluoro-4-trimethylsilylanilino)-4-methoxycarbonylpyridine-2-carboxylic acid
CID 156808759
CID 170612051
CID 170612051
methyl 3-(4-fluoro-2-methoxyphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxylate
CID 167198498
(4-fluoro-2-prop-2-enylphenyl) trifluoromethanesulfonate
CID 122214866
4-fluoro-N,2-bis(prop-2-enyl)aniline
CID 45141264
methyl 2-acetamido-5-fluorobenzoate
CID 60786102
dimethyl 2,5-bis(4-fluoroanilino)benzene-1,4-dicarboxylate
CID 21058668
N-(4-fluoro-2-methoxyphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 86926666
methyl 4-hydroxy-2-prop-2-enylbenzoate
CID 175570133

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-fluoro-2-prop-2-enylanilino)-2-(trifluoromethyl)pyridine-4-carboxylate?
The IUPAC name of methyl 5-(4-fluoro-2-prop-2-enylanilino)-2-(trifluoromethyl)pyridine-4-carboxylate (CID 170612072) is methyl 5-(4-fluoro-2-prop-2-enylanilino)-2-(trifluoromethyl)pyridine-4-carboxylate.
What is the SMILES notation for methyl 5-(4-fluoro-2-prop-2-enylanilino)-2-(trifluoromethyl)pyridine-4-carboxylate?
The canonical SMILES for methyl 5-(4-fluoro-2-prop-2-enylanilino)-2-(trifluoromethyl)pyridine-4-carboxylate is C=CCc1cc(F)ccc1Nc1cnc(C(F)(F)F)cc1C(=O)OC.
What is the InChIKey of methyl 5-(4-fluoro-2-prop-2-enylanilino)-2-(trifluoromethyl)pyridine-4-carboxylate?
The InChIKey is AILBRXMUBGFQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4N2O2/c1-3-4-10-7-11(18)5-6-13(10)23-14-9-22-15(17(19,20)21)8-12(14)16(24)25-2/h3,5-9,23H,1,4H2,2H3.
What are the key properties of methyl 5-(4-fluoro-2-prop-2-enylanilino)-2-(trifluoromethyl)pyridine-4-carboxylate?
methyl 5-(4-fluoro-2-prop-2-enylanilino)-2-(trifluoromethyl)pyridine-4-carboxylate has a molecular weight of 354.30 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-fluoro-2-prop-2-enylanilino)-2-(trifluoromethyl)pyridine-4-carboxylate is sourced from PubChem (CID 170612072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).