1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-3-hexyl-2H-imidazole

C19H21F17N2 — CID 141282736

IUPAC1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-3-hexyl-2H-imidazole
SMILESCCCCCCN1C=CN(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C19H21F17N2/c1-2-3-4-5-7-37-9-10-38(11-37)8-6-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h9-10H,2-8,11H2,1H3
InChIKeyRHRYRVJVMRUYPE-UHFFFAOYSA-N
MW600.36 g/mol
LogP8.01
Rot. Bonds14

About 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-3-hexyl-2H-imidazole

1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-3-hexyl-2H-imidazole (PubChem CID 141282736) has the molecular formula C19H21F17N2 and a molecular weight of 600.36 g/mol. Its IUPAC name is 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-3-hexyl-2H-imidazole.

Molecular Properties

Compound Name1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-3-hexyl-2H-imidazole
PubChem CID141282736
Molecular FormulaC19H21F17N2
Molecular Weight600.36 g/mol
Exact Mass600.14
IUPAC Name1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-3-hexyl-2H-imidazole
SMILESCCCCCCN1C=CN(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C19H21F17N2/c1-2-3-4-5-7-37-9-10-38(11-37)8-6-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h9-10H,2-8,11H2,1H3
InChIKeyRHRYRVJVMRUYPE-UHFFFAOYSA-N
XLogP8.01
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.36
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-3-hexyl-2H-imidazole?
The IUPAC name of 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-3-hexyl-2H-imidazole (CID 141282736) is 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-3-hexyl-2H-imidazole.
What is the SMILES notation for 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-3-hexyl-2H-imidazole?
The canonical SMILES for 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-3-hexyl-2H-imidazole is CCCCCCN1C=CN(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1.
What is the InChIKey of 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-3-hexyl-2H-imidazole?
The InChIKey is RHRYRVJVMRUYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F17N2/c1-2-3-4-5-7-37-9-10-38(11-37)8-6-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h9-10H,2-8,11H2,1H3.
What are the key properties of 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-3-hexyl-2H-imidazole?
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-3-hexyl-2H-imidazole has a molecular weight of 600.36 g/mol, XLogP of 8.01, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-3-hexyl-2H-imidazole is sourced from PubChem (CID 141282736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).