1-[3-(2,4-dichlorophenyl)-6-[4-(2,4-dichlorophenyl)-1,1,2,2-tetrafluoro-6-(1,2,4-triazol-1-yl)hexoxy]-5,5,6,6-tetrafluorohexyl]-1,2,4-triazole

C28H24Cl4F8N6O — CID 23213337

IUPAC1-[3-(2,4-dichlorophenyl)-6-[4-(2,4-dichlorophenyl)-1,1,2,2-tetrafluoro-6-(1,2,4-triazol-1-yl)hexoxy]-5,5,6,6-tetrafluorohexyl]-1,2,4-triazole
SMILESFC(F)(CC(CCn1cncn1)c1ccc(Cl)cc1Cl)C(F)(F)OC(F)(F)C(F)(F)CC(CCn1cncn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H24Cl4F8N6O/c29-19-1-3-21(23(31)9-19)17(5-7-45-15-41-13-43-45)11-25(33,34)27(37,38)47-28(39,40)26(35,36)12-18(6-8-46-16-42-14-44-46)22-4-2-20(30)10-24(22)32/h1-4,9-10,13-18H,5-8,11-12H2
InChIKeyBXLVXPYWBMBPJH-UHFFFAOYSA-N
MW754.34 g/mol
LogP9.78
Rot. Bonds16

About 1-[3-(2,4-dichlorophenyl)-6-[4-(2,4-dichlorophenyl)-1,1,2,2-tetrafluoro-6-(1,2,4-triazol-1-yl)hexoxy]-5,5,6,6-tetrafluorohexyl]-1,2,4-triazole

1-[3-(2,4-dichlorophenyl)-6-[4-(2,4-dichlorophenyl)-1,1,2,2-tetrafluoro-6-(1,2,4-triazol-1-yl)hexoxy]-5,5,6,6-tetrafluorohexyl]-1,2,4-triazole (PubChem CID 23213337) has the molecular formula C28H24Cl4F8N6O and a molecular weight of 754.34 g/mol. Its IUPAC name is 1-[3-(2,4-dichlorophenyl)-6-[4-(2,4-dichlorophenyl)-1,1,2,2-tetrafluoro-6-(1,2,4-triazol-1-yl)hexoxy]-5,5,6,6-tetrafluorohexyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[3-(2,4-dichlorophenyl)-6-[4-(2,4-dichlorophenyl)-1,1,2,2-tetrafluoro-6-(1,2,4-triazol-1-yl)hexoxy]-5,5,6,6-tetrafluorohexyl]-1,2,4-triazole
PubChem CID23213337
Molecular FormulaC28H24Cl4F8N6O
Molecular Weight754.34 g/mol
Exact Mass752.06
IUPAC Name1-[3-(2,4-dichlorophenyl)-6-[4-(2,4-dichlorophenyl)-1,1,2,2-tetrafluoro-6-(1,2,4-triazol-1-yl)hexoxy]-5,5,6,6-tetrafluorohexyl]-1,2,4-triazole
SMILESFC(F)(CC(CCn1cncn1)c1ccc(Cl)cc1Cl)C(F)(F)OC(F)(F)C(F)(F)CC(CCn1cncn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H24Cl4F8N6O/c29-19-1-3-21(23(31)9-19)17(5-7-45-15-41-13-43-45)11-25(33,34)27(37,38)47-28(39,40)26(35,36)12-18(6-8-46-16-42-14-44-46)22-4-2-20(30)10-24(22)32/h1-4,9-10,13-18H,5-8,11-12H2
InChIKeyBXLVXPYWBMBPJH-UHFFFAOYSA-N
XLogP9.78
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.34
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(2,4-dichlorophenyl)-6-[4-(2,4-dichlorophenyl)-1,1,2,2-tetrafluoro-6-(1,2,4-triazol-1-yl)hexoxy]-5,5,6,6-tetrafluorohexyl]-1,2,4-triazole?
The IUPAC name of 1-[3-(2,4-dichlorophenyl)-6-[4-(2,4-dichlorophenyl)-1,1,2,2-tetrafluoro-6-(1,2,4-triazol-1-yl)hexoxy]-5,5,6,6-tetrafluorohexyl]-1,2,4-triazole (CID 23213337) is 1-[3-(2,4-dichlorophenyl)-6-[4-(2,4-dichlorophenyl)-1,1,2,2-tetrafluoro-6-(1,2,4-triazol-1-yl)hexoxy]-5,5,6,6-tetrafluorohexyl]-1,2,4-triazole.
What is the SMILES notation for 1-[3-(2,4-dichlorophenyl)-6-[4-(2,4-dichlorophenyl)-1,1,2,2-tetrafluoro-6-(1,2,4-triazol-1-yl)hexoxy]-5,5,6,6-tetrafluorohexyl]-1,2,4-triazole?
The canonical SMILES for 1-[3-(2,4-dichlorophenyl)-6-[4-(2,4-dichlorophenyl)-1,1,2,2-tetrafluoro-6-(1,2,4-triazol-1-yl)hexoxy]-5,5,6,6-tetrafluorohexyl]-1,2,4-triazole is FC(F)(CC(CCn1cncn1)c1ccc(Cl)cc1Cl)C(F)(F)OC(F)(F)C(F)(F)CC(CCn1cncn1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[3-(2,4-dichlorophenyl)-6-[4-(2,4-dichlorophenyl)-1,1,2,2-tetrafluoro-6-(1,2,4-triazol-1-yl)hexoxy]-5,5,6,6-tetrafluorohexyl]-1,2,4-triazole?
The InChIKey is BXLVXPYWBMBPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl4F8N6O/c29-19-1-3-21(23(31)9-19)17(5-7-45-15-41-13-43-45)11-25(33,34)27(37,38)47-28(39,40)26(35,36)12-18(6-8-46-16-42-14-44-46)22-4-2-20(30)10-24(22)32/h1-4,9-10,13-18H,5-8,11-12H2.
What are the key properties of 1-[3-(2,4-dichlorophenyl)-6-[4-(2,4-dichlorophenyl)-1,1,2,2-tetrafluoro-6-(1,2,4-triazol-1-yl)hexoxy]-5,5,6,6-tetrafluorohexyl]-1,2,4-triazole?
1-[3-(2,4-dichlorophenyl)-6-[4-(2,4-dichlorophenyl)-1,1,2,2-tetrafluoro-6-(1,2,4-triazol-1-yl)hexoxy]-5,5,6,6-tetrafluorohexyl]-1,2,4-triazole has a molecular weight of 754.34 g/mol, XLogP of 9.78, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,4-dichlorophenyl)-6-[4-(2,4-dichlorophenyl)-1,1,2,2-tetrafluoro-6-(1,2,4-triazol-1-yl)hexoxy]-5,5,6,6-tetrafluorohexyl]-1,2,4-triazole is sourced from PubChem (CID 23213337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).