5-pentyl-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]pyridine

C22H18F13N — CID 3998089

IUPAC5-pentyl-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]pyridine
SMILESCCCCCc1ccc(-c2ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)nc1
InChIInChI=1S/C22H18F13N/c1-2-3-4-5-13-6-11-16(36-12-13)14-7-9-15(10-8-14)17(23,24)18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)35/h6-12H,2-5H2,1H3
InChIKeyIZGVFACATXNLFF-UHFFFAOYSA-N
MW543.37 g/mol
LogP8.68
Rot. Bonds10

About 5-pentyl-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]pyridine

5-pentyl-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]pyridine (PubChem CID 3998089) has the molecular formula C22H18F13N and a molecular weight of 543.37 g/mol. Its IUPAC name is 5-pentyl-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]pyridine.

Molecular Properties

Compound Name5-pentyl-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]pyridine
PubChem CID3998089
Molecular FormulaC22H18F13N
Molecular Weight543.37 g/mol
Exact Mass543.12
IUPAC Name5-pentyl-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]pyridine
SMILESCCCCCc1ccc(-c2ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)nc1
InChIInChI=1S/C22H18F13N/c1-2-3-4-5-13-6-11-16(36-12-13)14-7-9-15(10-8-14)17(23,24)18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)35/h6-12H,2-5H2,1H3
InChIKeyIZGVFACATXNLFF-UHFFFAOYSA-N
XLogP8.68
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.37
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-pentyl-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]pyridine?
The IUPAC name of 5-pentyl-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]pyridine (CID 3998089) is 5-pentyl-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]pyridine.
What is the SMILES notation for 5-pentyl-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]pyridine?
The canonical SMILES for 5-pentyl-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]pyridine is CCCCCc1ccc(-c2ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)nc1.
What is the InChIKey of 5-pentyl-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]pyridine?
The InChIKey is IZGVFACATXNLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F13N/c1-2-3-4-5-13-6-11-16(36-12-13)14-7-9-15(10-8-14)17(23,24)18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)35/h6-12H,2-5H2,1H3.
What are the key properties of 5-pentyl-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]pyridine?
5-pentyl-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]pyridine has a molecular weight of 543.37 g/mol, XLogP of 8.68, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentyl-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]pyridine is sourced from PubChem (CID 3998089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).