2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrazin-2-yl]pyrazine

C16H4F18N4 — CID 176747479

IUPAC2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrazin-2-yl]pyrazine
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1cnc(-c2cnc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cn2)cn1
InChIInChI=1S/C16H4F18N4/c17-9(18,11(21,22)13(25,26)15(29,30)31)7-3-35-5(1-37-7)6-2-38-8(4-36-6)10(19,20)12(23,24)14(27,28)16(32,33)34/h1-4H
InChIKeyHXMQMTSJBQZXIU-UHFFFAOYSA-N
MW594.20 g/mol
LogP6.78
Rot. Bonds7

About 2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrazin-2-yl]pyrazine

2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrazin-2-yl]pyrazine (PubChem CID 176747479) has the molecular formula C16H4F18N4 and a molecular weight of 594.20 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrazin-2-yl]pyrazine.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrazin-2-yl]pyrazine
PubChem CID176747479
Molecular FormulaC16H4F18N4
Molecular Weight594.20 g/mol
Exact Mass594.01
IUPAC Name2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrazin-2-yl]pyrazine
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1cnc(-c2cnc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cn2)cn1
InChIInChI=1S/C16H4F18N4/c17-9(18,11(21,22)13(25,26)15(29,30)31)7-3-35-5(1-37-7)6-2-38-8(4-36-6)10(19,20)12(23,24)14(27,28)16(32,33)34/h1-4H
InChIKeyHXMQMTSJBQZXIU-UHFFFAOYSA-N
XLogP6.78
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.20
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrazin-2-yl]pyrazine?
The IUPAC name of 2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrazin-2-yl]pyrazine (CID 176747479) is 2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrazin-2-yl]pyrazine.
What is the SMILES notation for 2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrazin-2-yl]pyrazine?
The canonical SMILES for 2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrazin-2-yl]pyrazine is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1cnc(-c2cnc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cn2)cn1.
What is the InChIKey of 2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrazin-2-yl]pyrazine?
The InChIKey is HXMQMTSJBQZXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H4F18N4/c17-9(18,11(21,22)13(25,26)15(29,30)31)7-3-35-5(1-37-7)6-2-38-8(4-36-6)10(19,20)12(23,24)14(27,28)16(32,33)34/h1-4H.
What are the key properties of 2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrazin-2-yl]pyrazine?
2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrazin-2-yl]pyrazine has a molecular weight of 594.20 g/mol, XLogP of 6.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrazin-2-yl]pyrazine is sourced from PubChem (CID 176747479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).