4-[(1R)-1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexyl]-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazole

C16H6F25N3 — CID 139147986

IUPAC4-[(1R)-1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexyl]-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazole
SMILESF[C@H](c1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H6F25N3/c17-5(7(20,21)9(24,25)11(28,29)13(32,33)15(36,37)38)4-3-44(43-42-4)2-1-6(18,19)8(22,23)10(26,27)12(30,31)14(34,35)16(39,40)41/h3,5H,1-2H2/t5-/m1/s1
InChIKeyXECMVABDHQODDN-RXMQYKEDSA-N
MW715.19 g/mol
LogP8.52
Rot. Bonds12

About 4-[(1R)-1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexyl]-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazole

4-[(1R)-1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexyl]-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazole (PubChem CID 139147986) has the molecular formula C16H6F25N3 and a molecular weight of 715.19 g/mol. Its IUPAC name is 4-[(1R)-1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexyl]-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazole.

Molecular Properties

Compound Name4-[(1R)-1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexyl]-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazole
PubChem CID139147986
Molecular FormulaC16H6F25N3
Molecular Weight715.19 g/mol
Exact Mass715.02
IUPAC Name4-[(1R)-1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexyl]-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazole
SMILESF[C@H](c1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H6F25N3/c17-5(7(20,21)9(24,25)11(28,29)13(32,33)15(36,37)38)4-3-44(43-42-4)2-1-6(18,19)8(22,23)10(26,27)12(30,31)14(34,35)16(39,40)41/h3,5H,1-2H2/t5-/m1/s1
InChIKeyXECMVABDHQODDN-RXMQYKEDSA-N
XLogP8.52
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.19
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-[(1R)-1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexyl]-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazole?
The IUPAC name of 4-[(1R)-1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexyl]-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazole (CID 139147986) is 4-[(1R)-1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexyl]-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazole.
What is the SMILES notation for 4-[(1R)-1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexyl]-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazole?
The canonical SMILES for 4-[(1R)-1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexyl]-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazole is F[C@H](c1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-[(1R)-1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexyl]-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazole?
The InChIKey is XECMVABDHQODDN-RXMQYKEDSA-N. The full InChI is InChI=1S/C16H6F25N3/c17-5(7(20,21)9(24,25)11(28,29)13(32,33)15(36,37)38)4-3-44(43-42-4)2-1-6(18,19)8(22,23)10(26,27)12(30,31)14(34,35)16(39,40)41/h3,5H,1-2H2/t5-/m1/s1.
What are the key properties of 4-[(1R)-1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexyl]-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazole?
4-[(1R)-1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexyl]-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazole has a molecular weight of 715.19 g/mol, XLogP of 8.52, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexyl]-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazole is sourced from PubChem (CID 139147986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).