2-[4-(4-chloro-3-fluorophenoxy)phenyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile

C25H13ClF4N2O — CID 4521025

IUPAC2-[4-(4-chloro-3-fluorophenoxy)phenyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1-c1ccc(Oc2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C25H13ClF4N2O/c26-21-11-10-18(12-22(21)27)33-17-8-6-16(7-9-17)24-19(14-31)20(25(28,29)30)13-23(32-24)15-4-2-1-3-5-15/h1-13H
InChIKeyJSTOJODIEBJOIO-UHFFFAOYSA-N
MW468.84 g/mol
LogP7.89
Rot. Bonds4

About 2-[4-(4-chloro-3-fluorophenoxy)phenyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile

2-[4-(4-chloro-3-fluorophenoxy)phenyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 4521025) has the molecular formula C25H13ClF4N2O and a molecular weight of 468.84 g/mol. Its IUPAC name is 2-[4-(4-chloro-3-fluorophenoxy)phenyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(4-chloro-3-fluorophenoxy)phenyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID4521025
Molecular FormulaC25H13ClF4N2O
Molecular Weight468.84 g/mol
Exact Mass468.07
IUPAC Name2-[4-(4-chloro-3-fluorophenoxy)phenyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1-c1ccc(Oc2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C25H13ClF4N2O/c26-21-11-10-18(12-22(21)27)33-17-8-6-16(7-9-17)24-19(14-31)20(25(28,29)30)13-23(32-24)15-4-2-1-3-5-15/h1-13H
InChIKeyJSTOJODIEBJOIO-UHFFFAOYSA-N
XLogP7.89
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.84
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-3-fluorophenoxy)phenyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[4-(4-chloro-3-fluorophenoxy)phenyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 4521025) is 2-[4-(4-chloro-3-fluorophenoxy)phenyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-(4-chloro-3-fluorophenoxy)phenyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-(4-chloro-3-fluorophenoxy)phenyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1-c1ccc(Oc2ccc(Cl)c(F)c2)cc1.
What is the InChIKey of 2-[4-(4-chloro-3-fluorophenoxy)phenyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is JSTOJODIEBJOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13ClF4N2O/c26-21-11-10-18(12-22(21)27)33-17-8-6-16(7-9-17)24-19(14-31)20(25(28,29)30)13-23(32-24)15-4-2-1-3-5-15/h1-13H.
What are the key properties of 2-[4-(4-chloro-3-fluorophenoxy)phenyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-[4-(4-chloro-3-fluorophenoxy)phenyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 468.84 g/mol, XLogP of 7.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-3-fluorophenoxy)phenyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 4521025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).