[2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]-3-pyridinyl] methyl carbonate;[5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methyl-3-pyridinyl] ethyl carbonate

C40H27Cl3F14N8O6 — CID 118665860

About [2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]-3-pyridinyl] methyl carbonate;[5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methyl-3-pyridinyl] ethyl carbonate

[2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]-3-pyridinyl] methyl carbonate;[5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methyl-3-pyridinyl] ethyl carbonate (PubChem CID 118665860) has the molecular formula C40H27Cl3F14N8O6 and a molecular weight of 1088.04 g/mol. Its IUPAC name is [2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]-3-pyridinyl] methyl carbonate;[5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methyl-3-pyridinyl] ethyl carbonate.

Molecular Properties

• Compound Name: [2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]-3-pyridinyl] methyl carbonate;[5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methyl-3-pyridinyl] ethyl carbonate
• PubChem CID: 118665860
• Molecular Formula: C40H27Cl3F14N8O6
• Molecular Weight: 1088.04 g/mol
• Exact Mass: 1086.09
• IUPAC Name: [2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]-3-pyridinyl] methyl carbonate;[5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methyl-3-pyridinyl] ethyl carbonate
• SMILES: CCOC(=O)Oc1cc(-c2cn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3Cl)nn2)cnc1C.COC(=O)Oc1cc(-c2cn(-c3c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3C)nn2)cnc1Cl
• InChI: InChI=1S/C20H13Cl2F7N4O3.C20H14ClF7N4O3/c1-3-35-17(34)36-15-4-10(7-30-9(15)2)14-8-33(32-31-14)16-12(21)5-11(6-13(16)22)18(23,19(24,25)26)20(27,28)29;1-9-4-12(18(22,19(23,24)25)20(26,27)28)5-10(2)15(9)32-8-13(30-31-32)11-6-14(16(21)29-7-11)35-17(33)34-3/h4-8H,3H2,1-2H3;4-8H,1-3H3
• InChIKey: SRDDZDGYDSITRZ-UHFFFAOYSA-N
• XLogP: 12.80
• TPSA: 158.26 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1088.04
LogP ≤ 5	12.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]-3-pyridinyl] methyl carbonate;[5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methyl-3-pyridinyl] ethyl carbonate?

The IUPAC name of [2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]-3-pyridinyl] methyl carbonate;[5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methyl-3-pyridinyl] ethyl carbonate (CID 118665860) is [2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]-3-pyridinyl] methyl carbonate;[5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methyl-3-pyridinyl] ethyl carbonate.

What is the SMILES notation for [2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]-3-pyridinyl] methyl carbonate;[5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methyl-3-pyridinyl] ethyl carbonate?

The canonical SMILES for [2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]-3-pyridinyl] methyl carbonate;[5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methyl-3-pyridinyl] ethyl carbonate is CCOC(=O)Oc1cc(-c2cn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3Cl)nn2)cnc1C.COC(=O)Oc1cc(-c2cn(-c3c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3C)nn2)cnc1Cl.

What is the InChIKey of [2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]-3-pyridinyl] methyl carbonate;[5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methyl-3-pyridinyl] ethyl carbonate?

The InChIKey is SRDDZDGYDSITRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2F7N4O3.C20H14ClF7N4O3/c1-3-35-17(34)36-15-4-10(7-30-9(15)2)14-8-33(32-31-14)16-12(21)5-11(6-13(16)22)18(23,19(24,25)26)20(27,28)29;1-9-4-12(18(22,19(23,24)25)20(26,27)28)5-10(2)15(9)32-8-13(30-31-32)11-6-14(16(21)29-7-11)35-17(33)34-3/h4-8H,3H2,1-2H3;4-8H,1-3H3.

What are the key properties of [2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]-3-pyridinyl] methyl carbonate;[5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methyl-3-pyridinyl] ethyl carbonate?

[2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]-3-pyridinyl] methyl carbonate;[5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methyl-3-pyridinyl] ethyl carbonate has a molecular weight of 1088.04 g/mol, XLogP of 12.80, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]-3-pyridinyl] methyl carbonate;[5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methyl-3-pyridinyl] ethyl carbonate is sourced from PubChem (CID 118665860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).