methyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate;2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylic acid

C27H18F6N2O4 — CID 87801902

IUPACmethyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate;2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCOC(=O)c1ccc(C(F)(F)F)nc1-c1ccccc1.O=C(O)c1ccc(C(F)(F)F)nc1-c1ccccc1
InChIInChI=1S/C14H10F3NO2.C13H8F3NO2/c1-20-13(19)10-7-8-11(14(15,16)17)18-12(10)9-5-3-2-4-6-9;14-13(15,16)10-7-6-9(12(18)19)11(17-10)8-4-2-1-3-5-8/h2-8H,1H3;1-7H,(H,18,19)
InChIKeyIYCSNDHNHMLYRV-UHFFFAOYSA-N
MW548.44 g/mol
LogP7.02
Rot. Bonds4

About methyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate;2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylic acid

methyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate;2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 87801902) has the molecular formula C27H18F6N2O4 and a molecular weight of 548.44 g/mol. Its IUPAC name is methyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate;2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Namemethyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate;2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID87801902
Molecular FormulaC27H18F6N2O4
Molecular Weight548.44 g/mol
Exact Mass548.12
IUPAC Namemethyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate;2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCOC(=O)c1ccc(C(F)(F)F)nc1-c1ccccc1.O=C(O)c1ccc(C(F)(F)F)nc1-c1ccccc1
InChIInChI=1S/C14H10F3NO2.C13H8F3NO2/c1-20-13(19)10-7-8-11(14(15,16)17)18-12(10)9-5-3-2-4-6-9;14-13(15,16)10-7-6-9(12(18)19)11(17-10)8-4-2-1-3-5-8/h2-8H,1H3;1-7H,(H,18,19)
InChIKeyIYCSNDHNHMLYRV-UHFFFAOYSA-N
XLogP7.02
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.44
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate;2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of methyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate;2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 87801902) is methyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate;2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for methyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate;2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for methyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate;2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylic acid is COC(=O)c1ccc(C(F)(F)F)nc1-c1ccccc1.O=C(O)c1ccc(C(F)(F)F)nc1-c1ccccc1.
What is the InChIKey of methyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate;2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is IYCSNDHNHMLYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO2.C13H8F3NO2/c1-20-13(19)10-7-8-11(14(15,16)17)18-12(10)9-5-3-2-4-6-9;14-13(15,16)10-7-6-9(12(18)19)11(17-10)8-4-2-1-3-5-8/h2-8H,1H3;1-7H,(H,18,19).
What are the key properties of methyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate;2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylic acid?
methyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate;2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 548.44 g/mol, XLogP of 7.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate;2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 87801902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).