methyl 2-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine-4-carboxylate

C20H14F3NO2 — CID 11164163

IUPACmethyl 2-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2cccc(-c3ccccc3C(F)(F)F)c2)c1
InChIInChI=1S/C20H14F3NO2/c1-26-19(25)15-9-10-24-18(12-15)14-6-4-5-13(11-14)16-7-2-3-8-17(16)20(21,22)23/h2-12H,1H3
InChIKeyURXXNVGWOSEJTJ-UHFFFAOYSA-N
MW357.33 g/mol
LogP5.22
Rot. Bonds3

About methyl 2-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine-4-carboxylate

methyl 2-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine-4-carboxylate (PubChem CID 11164163) has the molecular formula C20H14F3NO2 and a molecular weight of 357.33 g/mol. Its IUPAC name is methyl 2-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine-4-carboxylate
PubChem CID11164163
Molecular FormulaC20H14F3NO2
Molecular Weight357.33 g/mol
Exact Mass357.10
IUPAC Namemethyl 2-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2cccc(-c3ccccc3C(F)(F)F)c2)c1
InChIInChI=1S/C20H14F3NO2/c1-26-19(25)15-9-10-24-18(12-15)14-6-4-5-13(11-14)16-7-2-3-8-17(16)20(21,22)23/h2-12H,1H3
InChIKeyURXXNVGWOSEJTJ-UHFFFAOYSA-N
XLogP5.22
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.33
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine-4-carboxylate (CID 11164163) is methyl 2-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine-4-carboxylate is COC(=O)c1ccnc(-c2cccc(-c3ccccc3C(F)(F)F)c2)c1.
What is the InChIKey of methyl 2-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine-4-carboxylate?
The InChIKey is URXXNVGWOSEJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3NO2/c1-26-19(25)15-9-10-24-18(12-15)14-6-4-5-13(11-14)16-7-2-3-8-17(16)20(21,22)23/h2-12H,1H3.
What are the key properties of methyl 2-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine-4-carboxylate?
methyl 2-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine-4-carboxylate has a molecular weight of 357.33 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine-4-carboxylate is sourced from PubChem (CID 11164163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).