2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]pyridine-4-carbonitrile

C15H11F3N2OS — CID 60541501

IUPAC2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(SCc2cccc(OCC(F)(F)F)c2)c1
InChIInChI=1S/C15H11F3N2OS/c16-15(17,18)10-21-13-3-1-2-12(6-13)9-22-14-7-11(8-19)4-5-20-14/h1-7H,9-10H2
InChIKeyHIXDPBDFCKEZIR-UHFFFAOYSA-N
MW324.33 g/mol
LogP4.19
Rot. Bonds5

About 2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]pyridine-4-carbonitrile

2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]pyridine-4-carbonitrile (PubChem CID 60541501) has the molecular formula C15H11F3N2OS and a molecular weight of 324.33 g/mol. Its IUPAC name is 2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]pyridine-4-carbonitrile
PubChem CID60541501
Molecular FormulaC15H11F3N2OS
Molecular Weight324.33 g/mol
Exact Mass324.05
IUPAC Name2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(SCc2cccc(OCC(F)(F)F)c2)c1
InChIInChI=1S/C15H11F3N2OS/c16-15(17,18)10-21-13-3-1-2-12(6-13)9-22-14-7-11(8-19)4-5-20-14/h1-7H,9-10H2
InChIKeyHIXDPBDFCKEZIR-UHFFFAOYSA-N
XLogP4.19
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]pyridine-4-carbonitrile?
The IUPAC name of 2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]pyridine-4-carbonitrile (CID 60541501) is 2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]pyridine-4-carbonitrile is N#Cc1ccnc(SCc2cccc(OCC(F)(F)F)c2)c1.
What is the InChIKey of 2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]pyridine-4-carbonitrile?
The InChIKey is HIXDPBDFCKEZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2OS/c16-15(17,18)10-21-13-3-1-2-12(6-13)9-22-14-7-11(8-19)4-5-20-14/h1-7H,9-10H2.
What are the key properties of 2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]pyridine-4-carbonitrile?
2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]pyridine-4-carbonitrile has a molecular weight of 324.33 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]pyridine-4-carbonitrile is sourced from PubChem (CID 60541501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).