6-(diethoxymethyl)pyridine-2-carboxylic acid;6-(diethoxymethyl)-N-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-(trifluoromethyl)aniline

C36H40F6N4O7 — CID 159334067

IUPAC6-(diethoxymethyl)pyridine-2-carboxylic acid;6-(diethoxymethyl)-N-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-(trifluoromethyl)aniline
SMILESCCOC(OCC)c1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)n1.CCOC(OCC)c1cccc(C(=O)O)n1.Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H19F3N2O3.C11H15NO4.C7H6F3N/c1-3-25-17(26-4-2)15-10-6-9-14(23-15)16(24)22-13-8-5-7-12(11-13)18(19,20)21;1-3-15-11(16-4-2)9-7-5-6-8(12-9)10(13)14;8-7(9,10)5-2-1-3-6(11)4-5/h5-11,17H,3-4H2,1-2H3,(H,22,24);5-7,11H,3-4H2,1-2H3,(H,13,14);1-4H,11H2
InChIKeyLFHPBJRBOWAEJP-UHFFFAOYSA-N
MW754.72 g/mol
LogP8.56
Rot. Bonds13

About 6-(diethoxymethyl)pyridine-2-carboxylic acid;6-(diethoxymethyl)-N-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-(trifluoromethyl)aniline

6-(diethoxymethyl)pyridine-2-carboxylic acid;6-(diethoxymethyl)-N-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-(trifluoromethyl)aniline (PubChem CID 159334067) has the molecular formula C36H40F6N4O7 and a molecular weight of 754.72 g/mol. Its IUPAC name is 6-(diethoxymethyl)pyridine-2-carboxylic acid;6-(diethoxymethyl)-N-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name6-(diethoxymethyl)pyridine-2-carboxylic acid;6-(diethoxymethyl)-N-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-(trifluoromethyl)aniline
PubChem CID159334067
Molecular FormulaC36H40F6N4O7
Molecular Weight754.72 g/mol
Exact Mass754.28
IUPAC Name6-(diethoxymethyl)pyridine-2-carboxylic acid;6-(diethoxymethyl)-N-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-(trifluoromethyl)aniline
SMILESCCOC(OCC)c1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)n1.CCOC(OCC)c1cccc(C(=O)O)n1.Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H19F3N2O3.C11H15NO4.C7H6F3N/c1-3-25-17(26-4-2)15-10-6-9-14(23-15)16(24)22-13-8-5-7-12(11-13)18(19,20)21;1-3-15-11(16-4-2)9-7-5-6-8(12-9)10(13)14;8-7(9,10)5-2-1-3-6(11)4-5/h5-11,17H,3-4H2,1-2H3,(H,22,24);5-7,11H,3-4H2,1-2H3,(H,13,14);1-4H,11H2
InChIKeyLFHPBJRBOWAEJP-UHFFFAOYSA-N
XLogP8.56
TPSA155.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.72
LogP ≤ 58.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(diethoxymethyl)pyridine-2-carboxylic acid;6-(diethoxymethyl)-N-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-(trifluoromethyl)aniline?
The IUPAC name of 6-(diethoxymethyl)pyridine-2-carboxylic acid;6-(diethoxymethyl)-N-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-(trifluoromethyl)aniline (CID 159334067) is 6-(diethoxymethyl)pyridine-2-carboxylic acid;6-(diethoxymethyl)-N-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-(trifluoromethyl)aniline.
What is the SMILES notation for 6-(diethoxymethyl)pyridine-2-carboxylic acid;6-(diethoxymethyl)-N-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-(trifluoromethyl)aniline?
The canonical SMILES for 6-(diethoxymethyl)pyridine-2-carboxylic acid;6-(diethoxymethyl)-N-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-(trifluoromethyl)aniline is CCOC(OCC)c1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)n1.CCOC(OCC)c1cccc(C(=O)O)n1.Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-(diethoxymethyl)pyridine-2-carboxylic acid;6-(diethoxymethyl)-N-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-(trifluoromethyl)aniline?
The InChIKey is LFHPBJRBOWAEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O3.C11H15NO4.C7H6F3N/c1-3-25-17(26-4-2)15-10-6-9-14(23-15)16(24)22-13-8-5-7-12(11-13)18(19,20)21;1-3-15-11(16-4-2)9-7-5-6-8(12-9)10(13)14;8-7(9,10)5-2-1-3-6(11)4-5/h5-11,17H,3-4H2,1-2H3,(H,22,24);5-7,11H,3-4H2,1-2H3,(H,13,14);1-4H,11H2.
What are the key properties of 6-(diethoxymethyl)pyridine-2-carboxylic acid;6-(diethoxymethyl)-N-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-(trifluoromethyl)aniline?
6-(diethoxymethyl)pyridine-2-carboxylic acid;6-(diethoxymethyl)-N-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-(trifluoromethyl)aniline has a molecular weight of 754.72 g/mol, XLogP of 8.56, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(diethoxymethyl)pyridine-2-carboxylic acid;6-(diethoxymethyl)-N-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-(trifluoromethyl)aniline is sourced from PubChem (CID 159334067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).