2,3,5,6-tetrafluoro-4-[(2E,4E)-1,1,1,5,6,6,6-heptafluoro-3,4-bis(trifluoromethyl)hexa-2,4-dien-2-yl]pyridine

C13F17N — CID 102119081

IUPAC2,3,5,6-tetrafluoro-4-[(2E,4E)-1,1,1,5,6,6,6-heptafluoro-3,4-bis(trifluoromethyl)hexa-2,4-dien-2-yl]pyridine
SMILESF/C(=C(C(=C(\c1c(F)c(F)nc(F)c1F)C(F)(F)F)\C(F)(F)F)/C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13F17N/c14-5-1(6(15)9(18)31-8(5)17)2(10(19,20)21)3(11(22,23)24)4(12(25,26)27)7(16)13(28,29)30/b3-2+,7-4+
InChIKeyWXMMBGPPVGZGIR-AOGGBPEJSA-N
MW493.12 g/mol
LogP6.86
Rot. Bonds2

About 2,3,5,6-tetrafluoro-4-[(2E,4E)-1,1,1,5,6,6,6-heptafluoro-3,4-bis(trifluoromethyl)hexa-2,4-dien-2-yl]pyridine

2,3,5,6-tetrafluoro-4-[(2E,4E)-1,1,1,5,6,6,6-heptafluoro-3,4-bis(trifluoromethyl)hexa-2,4-dien-2-yl]pyridine (PubChem CID 102119081) has the molecular formula C13F17N and a molecular weight of 493.12 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[(2E,4E)-1,1,1,5,6,6,6-heptafluoro-3,4-bis(trifluoromethyl)hexa-2,4-dien-2-yl]pyridine.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[(2E,4E)-1,1,1,5,6,6,6-heptafluoro-3,4-bis(trifluoromethyl)hexa-2,4-dien-2-yl]pyridine
PubChem CID102119081
Molecular FormulaC13F17N
Molecular Weight493.12 g/mol
Exact Mass492.98
IUPAC Name2,3,5,6-tetrafluoro-4-[(2E,4E)-1,1,1,5,6,6,6-heptafluoro-3,4-bis(trifluoromethyl)hexa-2,4-dien-2-yl]pyridine
SMILESF/C(=C(C(=C(\c1c(F)c(F)nc(F)c1F)C(F)(F)F)\C(F)(F)F)/C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13F17N/c14-5-1(6(15)9(18)31-8(5)17)2(10(19,20)21)3(11(22,23)24)4(12(25,26)27)7(16)13(28,29)30/b3-2+,7-4+
InChIKeyWXMMBGPPVGZGIR-AOGGBPEJSA-N
XLogP6.86
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.12
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 10482785
2,2,2-trifluoro-N-(2,3,5,6-tetrafluoro-4-pyridinyl)acetamide
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(Z)-4-hydroxy-3-(2,3,5,6-tetrafluoro-4-pyridinyl)pent-3-en-2-one
CID 169008965
2,3,5,6-tetrafluoro-4-(1,1,2,2,2-pentafluoroethylsulfanyl)pyridine
CID 14930920
(2Z,4Z)-1,1,1,2,6,6,6-heptafluoro-3,4-bis(trifluoromethyl)hexa-2,4-diene
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N,N-dichloro-2,3,5,6-tetrafluoropyridin-4-amine
CID 12568725
(3Z)-1,1,4,5,5,5-hexafluoro-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-(trifluoromethyl)penta-1,3-diene
CID 11189008
potassium trifluoromethylsulfonyl-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]azanide
CID 155632473
(2E)-2-[(2Z)-2-[cyano-[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]methylidene]-3-[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 168854519

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[(2E,4E)-1,1,1,5,6,6,6-heptafluoro-3,4-bis(trifluoromethyl)hexa-2,4-dien-2-yl]pyridine?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[(2E,4E)-1,1,1,5,6,6,6-heptafluoro-3,4-bis(trifluoromethyl)hexa-2,4-dien-2-yl]pyridine (CID 102119081) is 2,3,5,6-tetrafluoro-4-[(2E,4E)-1,1,1,5,6,6,6-heptafluoro-3,4-bis(trifluoromethyl)hexa-2,4-dien-2-yl]pyridine.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[(2E,4E)-1,1,1,5,6,6,6-heptafluoro-3,4-bis(trifluoromethyl)hexa-2,4-dien-2-yl]pyridine?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[(2E,4E)-1,1,1,5,6,6,6-heptafluoro-3,4-bis(trifluoromethyl)hexa-2,4-dien-2-yl]pyridine is F/C(=C(C(=C(\c1c(F)c(F)nc(F)c1F)C(F)(F)F)\C(F)(F)F)/C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[(2E,4E)-1,1,1,5,6,6,6-heptafluoro-3,4-bis(trifluoromethyl)hexa-2,4-dien-2-yl]pyridine?
The InChIKey is WXMMBGPPVGZGIR-AOGGBPEJSA-N. The full InChI is InChI=1S/C13F17N/c14-5-1(6(15)9(18)31-8(5)17)2(10(19,20)21)3(11(22,23)24)4(12(25,26)27)7(16)13(28,29)30/b3-2+,7-4+.
What are the key properties of 2,3,5,6-tetrafluoro-4-[(2E,4E)-1,1,1,5,6,6,6-heptafluoro-3,4-bis(trifluoromethyl)hexa-2,4-dien-2-yl]pyridine?
2,3,5,6-tetrafluoro-4-[(2E,4E)-1,1,1,5,6,6,6-heptafluoro-3,4-bis(trifluoromethyl)hexa-2,4-dien-2-yl]pyridine has a molecular weight of 493.12 g/mol, XLogP of 6.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[(2E,4E)-1,1,1,5,6,6,6-heptafluoro-3,4-bis(trifluoromethyl)hexa-2,4-dien-2-yl]pyridine is sourced from PubChem (CID 102119081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).