2-(4-fluoro-2-prop-2-enylanilino)-2-(trifluoromethyl)-3H-pyridine-4-carboxylic acid

C16H14F4N2O2 — CID 170438026

IUPAC2-(4-fluoro-2-prop-2-enylanilino)-2-(trifluoromethyl)-3H-pyridine-4-carboxylic acid
SMILESC=CCc1cc(F)ccc1NC1(C(F)(F)F)CC(C(=O)O)=CC=N1
InChIInChI=1S/C16H14F4N2O2/c1-2-3-10-8-12(17)4-5-13(10)22-15(16(18,19)20)9-11(14(23)24)6-7-21-15/h2,4-8,22H,1,3,9H2,(H,23,24)
InChIKeyUJKHSXSWNQKRIA-UHFFFAOYSA-N
MW342.29 g/mol
LogP3.71
Rot. Bonds5

About 2-(4-fluoro-2-prop-2-enylanilino)-2-(trifluoromethyl)-3H-pyridine-4-carboxylic acid

2-(4-fluoro-2-prop-2-enylanilino)-2-(trifluoromethyl)-3H-pyridine-4-carboxylic acid (PubChem CID 170438026) has the molecular formula C16H14F4N2O2 and a molecular weight of 342.29 g/mol. Its IUPAC name is 2-(4-fluoro-2-prop-2-enylanilino)-2-(trifluoromethyl)-3H-pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluoro-2-prop-2-enylanilino)-2-(trifluoromethyl)-3H-pyridine-4-carboxylic acid
PubChem CID170438026
Molecular FormulaC16H14F4N2O2
Molecular Weight342.29 g/mol
Exact Mass342.10
IUPAC Name2-(4-fluoro-2-prop-2-enylanilino)-2-(trifluoromethyl)-3H-pyridine-4-carboxylic acid
SMILESC=CCc1cc(F)ccc1NC1(C(F)(F)F)CC(C(=O)O)=CC=N1
InChIInChI=1S/C16H14F4N2O2/c1-2-3-10-8-12(17)4-5-13(10)22-15(16(18,19)20)9-11(14(23)24)6-7-21-15/h2,4-8,22H,1,3,9H2,(H,23,24)
InChIKeyUJKHSXSWNQKRIA-UHFFFAOYSA-N
XLogP3.71
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.29
LogP ≤ 53.71
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

N-(4-fluoro-2-prop-2-enylphenyl)-2-methylidenehex-5-enamide
CID 101469138
4-fluoro-N,2-bis(prop-2-enyl)aniline
CID 45141264
(4-fluoro-2-prop-2-enylphenyl) trifluoromethanesulfonate
CID 122214866
methyl 5-(4-fluoro-2-prop-2-enylanilino)-2-(trifluoromethyl)pyridine-4-carboxylate
CID 170612072
(4-fluoro-2-prop-2-enylphenyl)methanol
CID 118307113
5-fluoro-2-(prop-2-enylamino)benzoic acid
CID 63674508
2-(but-3-enoxymethyl)-4-fluorobenzoic acid
CID 107908390
3,4,5-tris(prop-2-enyl)benzoic acid
CID 69493065
(4-fluoro-2-prop-2-enylphenyl)-bis(prop-2-enyl)borane
CID 66925498
4-fluoro-N-prop-2-enyl-2-(trifluoromethylsulfonyl)aniline
CID 62866721
methyl 3-[4-(4-chlorophenyl)sulfonyl-4-(5-fluoro-2-prop-2-enylphenyl)cyclohexyl]propanoate
CID 142175616
2-[2-(cycloheptylamino)-5-fluorophenyl]acetic acid
CID 82304125

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-prop-2-enylanilino)-2-(trifluoromethyl)-3H-pyridine-4-carboxylic acid?
The IUPAC name of 2-(4-fluoro-2-prop-2-enylanilino)-2-(trifluoromethyl)-3H-pyridine-4-carboxylic acid (CID 170438026) is 2-(4-fluoro-2-prop-2-enylanilino)-2-(trifluoromethyl)-3H-pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(4-fluoro-2-prop-2-enylanilino)-2-(trifluoromethyl)-3H-pyridine-4-carboxylic acid?
The canonical SMILES for 2-(4-fluoro-2-prop-2-enylanilino)-2-(trifluoromethyl)-3H-pyridine-4-carboxylic acid is C=CCc1cc(F)ccc1NC1(C(F)(F)F)CC(C(=O)O)=CC=N1.
What is the InChIKey of 2-(4-fluoro-2-prop-2-enylanilino)-2-(trifluoromethyl)-3H-pyridine-4-carboxylic acid?
The InChIKey is UJKHSXSWNQKRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F4N2O2/c1-2-3-10-8-12(17)4-5-13(10)22-15(16(18,19)20)9-11(14(23)24)6-7-21-15/h2,4-8,22H,1,3,9H2,(H,23,24).
What are the key properties of 2-(4-fluoro-2-prop-2-enylanilino)-2-(trifluoromethyl)-3H-pyridine-4-carboxylic acid?
2-(4-fluoro-2-prop-2-enylanilino)-2-(trifluoromethyl)-3H-pyridine-4-carboxylic acid has a molecular weight of 342.29 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-prop-2-enylanilino)-2-(trifluoromethyl)-3H-pyridine-4-carboxylic acid is sourced from PubChem (CID 170438026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).