1-(3,3,4,4-tetrafluorobutyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)imidazole

C13H7F17N2 — CID 87302890

IUPAC1-(3,3,4,4-tetrafluorobutyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)imidazole
SMILESFC(F)C(F)(F)CCn1ccnc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H7F17N2/c14-5(15)7(16,17)1-3-32-4-2-31-6(32)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h2,4-5H,1,3H2
InChIKeyPRMOCKDOXMKKFR-UHFFFAOYSA-N
MW514.18 g/mol
LogP6.37
Rot. Bonds9

About 1-(3,3,4,4-tetrafluorobutyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)imidazole

1-(3,3,4,4-tetrafluorobutyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)imidazole (PubChem CID 87302890) has the molecular formula C13H7F17N2 and a molecular weight of 514.18 g/mol. Its IUPAC name is 1-(3,3,4,4-tetrafluorobutyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)imidazole.

Molecular Properties

Compound Name1-(3,3,4,4-tetrafluorobutyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)imidazole
PubChem CID87302890
Molecular FormulaC13H7F17N2
Molecular Weight514.18 g/mol
Exact Mass514.03
IUPAC Name1-(3,3,4,4-tetrafluorobutyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)imidazole
SMILESFC(F)C(F)(F)CCn1ccnc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H7F17N2/c14-5(15)7(16,17)1-3-32-4-2-31-6(32)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h2,4-5H,1,3H2
InChIKeyPRMOCKDOXMKKFR-UHFFFAOYSA-N
XLogP6.37
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.18
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(3,3,4,4-tetrafluorobutyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)imidazole?
The IUPAC name of 1-(3,3,4,4-tetrafluorobutyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)imidazole (CID 87302890) is 1-(3,3,4,4-tetrafluorobutyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)imidazole.
What is the SMILES notation for 1-(3,3,4,4-tetrafluorobutyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)imidazole?
The canonical SMILES for 1-(3,3,4,4-tetrafluorobutyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)imidazole is FC(F)C(F)(F)CCn1ccnc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(3,3,4,4-tetrafluorobutyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)imidazole?
The InChIKey is PRMOCKDOXMKKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F17N2/c14-5(15)7(16,17)1-3-32-4-2-31-6(32)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h2,4-5H,1,3H2.
What are the key properties of 1-(3,3,4,4-tetrafluorobutyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)imidazole?
1-(3,3,4,4-tetrafluorobutyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)imidazole has a molecular weight of 514.18 g/mol, XLogP of 6.37, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,4,4-tetrafluorobutyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)imidazole is sourced from PubChem (CID 87302890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).