2,6-bis(trifluoromethyl)-4-[4-[2-(trifluoromethyl)-4-pyridinyl]-1,5-dioxocan-2-yl]benzonitrile

C21H15F9N2O2 — CID 172578659

IUPAC2,6-bis(trifluoromethyl)-4-[4-[2-(trifluoromethyl)-4-pyridinyl]-1,5-dioxocan-2-yl]benzonitrile
SMILESN#Cc1c(C(F)(F)F)cc(C2CC(c3ccnc(C(F)(F)F)c3)OCCCO2)cc1C(F)(F)F
InChIInChI=1S/C21H15F9N2O2/c22-19(23,24)14-6-12(7-15(13(14)10-31)20(25,26)27)17-9-16(33-4-1-5-34-17)11-2-3-32-18(8-11)21(28,29)30/h2-3,6-8,16-17H,1,4-5,9H2
InChIKeyZIZKJSLDVWRBCL-UHFFFAOYSA-N
MW498.35 g/mol
LogP6.62
Rot. Bonds2

About 2,6-bis(trifluoromethyl)-4-[4-[2-(trifluoromethyl)-4-pyridinyl]-1,5-dioxocan-2-yl]benzonitrile

2,6-bis(trifluoromethyl)-4-[4-[2-(trifluoromethyl)-4-pyridinyl]-1,5-dioxocan-2-yl]benzonitrile (PubChem CID 172578659) has the molecular formula C21H15F9N2O2 and a molecular weight of 498.35 g/mol. Its IUPAC name is 2,6-bis(trifluoromethyl)-4-[4-[2-(trifluoromethyl)-4-pyridinyl]-1,5-dioxocan-2-yl]benzonitrile.

Molecular Properties

Compound Name2,6-bis(trifluoromethyl)-4-[4-[2-(trifluoromethyl)-4-pyridinyl]-1,5-dioxocan-2-yl]benzonitrile
PubChem CID172578659
Molecular FormulaC21H15F9N2O2
Molecular Weight498.35 g/mol
Exact Mass498.10
IUPAC Name2,6-bis(trifluoromethyl)-4-[4-[2-(trifluoromethyl)-4-pyridinyl]-1,5-dioxocan-2-yl]benzonitrile
SMILESN#Cc1c(C(F)(F)F)cc(C2CC(c3ccnc(C(F)(F)F)c3)OCCCO2)cc1C(F)(F)F
InChIInChI=1S/C21H15F9N2O2/c22-19(23,24)14-6-12(7-15(13(14)10-31)20(25,26)27)17-9-16(33-4-1-5-34-17)11-2-3-32-18(8-11)21(28,29)30/h2-3,6-8,16-17H,1,4-5,9H2
InChIKeyZIZKJSLDVWRBCL-UHFFFAOYSA-N
XLogP6.62
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.35
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyclopropyl-2-(trifluoromethyl)pyridine
CID 143990430
2-fluoro-4-(oxolan-2-yl)pyridine
CID 154715246
4-fluoro-2-(trifluoromethyl)pyridine
CID 44891496
2-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 11159730
2-fluoro-4-(oxetan-2-yl)pyridine
CID 170918585
2-bromo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 118992419
2-bromo-4-(oxolan-2-yl)pyridine
CID 66521048
2-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 133097394
2-(oxolan-2-ylmethoxy)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79869488
2-(oxan-2-ylmethoxy)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79869424
N-[4-[(2S)-morpholin-2-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 56836053
7-methoxy-2-methyl-6-[[(2R)-oxolan-2-yl]methoxy]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]quinazolin-4-amine
CID 170146464

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(trifluoromethyl)-4-[4-[2-(trifluoromethyl)-4-pyridinyl]-1,5-dioxocan-2-yl]benzonitrile?
The IUPAC name of 2,6-bis(trifluoromethyl)-4-[4-[2-(trifluoromethyl)-4-pyridinyl]-1,5-dioxocan-2-yl]benzonitrile (CID 172578659) is 2,6-bis(trifluoromethyl)-4-[4-[2-(trifluoromethyl)-4-pyridinyl]-1,5-dioxocan-2-yl]benzonitrile.
What is the SMILES notation for 2,6-bis(trifluoromethyl)-4-[4-[2-(trifluoromethyl)-4-pyridinyl]-1,5-dioxocan-2-yl]benzonitrile?
The canonical SMILES for 2,6-bis(trifluoromethyl)-4-[4-[2-(trifluoromethyl)-4-pyridinyl]-1,5-dioxocan-2-yl]benzonitrile is N#Cc1c(C(F)(F)F)cc(C2CC(c3ccnc(C(F)(F)F)c3)OCCCO2)cc1C(F)(F)F.
What is the InChIKey of 2,6-bis(trifluoromethyl)-4-[4-[2-(trifluoromethyl)-4-pyridinyl]-1,5-dioxocan-2-yl]benzonitrile?
The InChIKey is ZIZKJSLDVWRBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F9N2O2/c22-19(23,24)14-6-12(7-15(13(14)10-31)20(25,26)27)17-9-16(33-4-1-5-34-17)11-2-3-32-18(8-11)21(28,29)30/h2-3,6-8,16-17H,1,4-5,9H2.
What are the key properties of 2,6-bis(trifluoromethyl)-4-[4-[2-(trifluoromethyl)-4-pyridinyl]-1,5-dioxocan-2-yl]benzonitrile?
2,6-bis(trifluoromethyl)-4-[4-[2-(trifluoromethyl)-4-pyridinyl]-1,5-dioxocan-2-yl]benzonitrile has a molecular weight of 498.35 g/mol, XLogP of 6.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(trifluoromethyl)-4-[4-[2-(trifluoromethyl)-4-pyridinyl]-1,5-dioxocan-2-yl]benzonitrile is sourced from PubChem (CID 172578659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).