(3E,6Z)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]-2,5-difluoro-4-methylcyclohexa-1,4-diene-1-carbonitrile

C26H7F14N5 — CID 175619361

IUPAC(3E,6Z)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]-2,5-difluoro-4-methylcyclohexa-1,4-diene-1-carbonitrile
SMILESCc1c(F)/c(=C(\C#N)c2cc(C(F)(F)F)nc(C(F)(F)F)c2)c(C#N)c(F)/c1=C(/C#N)c1cc(C(F)(F)F)nc(C(F)(F)F)c1
InChIInChI=1S/C26H7F14N5/c1-9-19(12(6-41)10-2-15(23(29,30)31)44-16(3-10)24(32,33)34)22(28)14(8-43)20(21(9)27)13(7-42)11-4-17(25(35,36)37)45-18(5-11)26(38,39)40/h2-5H,1H3/b19-12-,20-13+
InChIKeyRCPIYXVEUYRAEL-ZEDXCMECSA-N
MW655.35 g/mol
LogP6.46
Rot. Bonds2

About (3E,6Z)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]-2,5-difluoro-4-methylcyclohexa-1,4-diene-1-carbonitrile

(3E,6Z)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]-2,5-difluoro-4-methylcyclohexa-1,4-diene-1-carbonitrile (PubChem CID 175619361) has the molecular formula C26H7F14N5 and a molecular weight of 655.35 g/mol. Its IUPAC name is (3E,6Z)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]-2,5-difluoro-4-methylcyclohexa-1,4-diene-1-carbonitrile.

Molecular Properties

Compound Name(3E,6Z)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]-2,5-difluoro-4-methylcyclohexa-1,4-diene-1-carbonitrile
PubChem CID175619361
Molecular FormulaC26H7F14N5
Molecular Weight655.35 g/mol
Exact Mass655.05
IUPAC Name(3E,6Z)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]-2,5-difluoro-4-methylcyclohexa-1,4-diene-1-carbonitrile
SMILESCc1c(F)/c(=C(\C#N)c2cc(C(F)(F)F)nc(C(F)(F)F)c2)c(C#N)c(F)/c1=C(/C#N)c1cc(C(F)(F)F)nc(C(F)(F)F)c1
InChIInChI=1S/C26H7F14N5/c1-9-19(12(6-41)10-2-15(23(29,30)31)44-16(3-10)24(32,33)34)22(28)14(8-43)20(21(9)27)13(7-42)11-4-17(25(35,36)37)45-18(5-11)26(38,39)40/h2-5H,1H3/b19-12-,20-13+
InChIKeyRCPIYXVEUYRAEL-ZEDXCMECSA-N
XLogP6.46
TPSA97.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.35
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3E,6Z)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]-2,5-difluoro-4-methylcyclohexa-1,4-diene-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,6Z)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]-2,5-difluoro-4-methylcyclohexa-1,4-diene-1-carbonitrile?
The IUPAC name of (3E,6Z)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]-2,5-difluoro-4-methylcyclohexa-1,4-diene-1-carbonitrile (CID 175619361) is (3E,6Z)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]-2,5-difluoro-4-methylcyclohexa-1,4-diene-1-carbonitrile.
What is the SMILES notation for (3E,6Z)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]-2,5-difluoro-4-methylcyclohexa-1,4-diene-1-carbonitrile?
The canonical SMILES for (3E,6Z)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]-2,5-difluoro-4-methylcyclohexa-1,4-diene-1-carbonitrile is Cc1c(F)/c(=C(\C#N)c2cc(C(F)(F)F)nc(C(F)(F)F)c2)c(C#N)c(F)/c1=C(/C#N)c1cc(C(F)(F)F)nc(C(F)(F)F)c1.
What is the InChIKey of (3E,6Z)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]-2,5-difluoro-4-methylcyclohexa-1,4-diene-1-carbonitrile?
The InChIKey is RCPIYXVEUYRAEL-ZEDXCMECSA-N. The full InChI is InChI=1S/C26H7F14N5/c1-9-19(12(6-41)10-2-15(23(29,30)31)44-16(3-10)24(32,33)34)22(28)14(8-43)20(21(9)27)13(7-42)11-4-17(25(35,36)37)45-18(5-11)26(38,39)40/h2-5H,1H3/b19-12-,20-13+.
What are the key properties of (3E,6Z)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]-2,5-difluoro-4-methylcyclohexa-1,4-diene-1-carbonitrile?
(3E,6Z)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]-2,5-difluoro-4-methylcyclohexa-1,4-diene-1-carbonitrile has a molecular weight of 655.35 g/mol, XLogP of 6.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6Z)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]-2,5-difluoro-4-methylcyclohexa-1,4-diene-1-carbonitrile is sourced from PubChem (CID 175619361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).