2,6-bis(2,2,2-trifluoroethoxy)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile

C17H9F9N2O2S — CID 2824469

IUPAC2,6-bis(2,2,2-trifluoroethoxy)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile
SMILESN#Cc1c(OCC(F)(F)F)ccc(Sc2ccc(C(F)(F)F)cn2)c1OCC(F)(F)F
InChIInChI=1S/C17H9F9N2O2S/c18-15(19,20)7-29-11-2-3-12(14(10(11)5-27)30-8-16(21,22)23)31-13-4-1-9(6-28-13)17(24,25)26/h1-4,6H,7-8H2
InChIKeyHOQPGCSBHYJISB-UHFFFAOYSA-N
MW476.32 g/mol
LogP6.01
Rot. Bonds6

About 2,6-bis(2,2,2-trifluoroethoxy)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile

2,6-bis(2,2,2-trifluoroethoxy)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile (PubChem CID 2824469) has the molecular formula C17H9F9N2O2S and a molecular weight of 476.32 g/mol. Its IUPAC name is 2,6-bis(2,2,2-trifluoroethoxy)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile.

Molecular Properties

Compound Name2,6-bis(2,2,2-trifluoroethoxy)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile
PubChem CID2824469
Molecular FormulaC17H9F9N2O2S
Molecular Weight476.32 g/mol
Exact Mass476.02
IUPAC Name2,6-bis(2,2,2-trifluoroethoxy)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile
SMILESN#Cc1c(OCC(F)(F)F)ccc(Sc2ccc(C(F)(F)F)cn2)c1OCC(F)(F)F
InChIInChI=1S/C17H9F9N2O2S/c18-15(19,20)7-29-11-2-3-12(14(10(11)5-27)30-8-16(21,22)23)31-13-4-1-9(6-28-13)17(24,25)26/h1-4,6H,7-8H2
InChIKeyHOQPGCSBHYJISB-UHFFFAOYSA-N
XLogP6.01
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.32
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(2,2,2-trifluoroethoxy)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile?
The IUPAC name of 2,6-bis(2,2,2-trifluoroethoxy)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile (CID 2824469) is 2,6-bis(2,2,2-trifluoroethoxy)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile.
What is the SMILES notation for 2,6-bis(2,2,2-trifluoroethoxy)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile?
The canonical SMILES for 2,6-bis(2,2,2-trifluoroethoxy)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile is N#Cc1c(OCC(F)(F)F)ccc(Sc2ccc(C(F)(F)F)cn2)c1OCC(F)(F)F.
What is the InChIKey of 2,6-bis(2,2,2-trifluoroethoxy)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile?
The InChIKey is HOQPGCSBHYJISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F9N2O2S/c18-15(19,20)7-29-11-2-3-12(14(10(11)5-27)30-8-16(21,22)23)31-13-4-1-9(6-28-13)17(24,25)26/h1-4,6H,7-8H2.
What are the key properties of 2,6-bis(2,2,2-trifluoroethoxy)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile?
2,6-bis(2,2,2-trifluoroethoxy)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile has a molecular weight of 476.32 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(2,2,2-trifluoroethoxy)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile is sourced from PubChem (CID 2824469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).