[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

C20H13Cl2F7N4O3 — CID 118665862

IUPAC[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
SMILESCCOC(=O)Oc1cc(-c2cn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3Cl)nn2)cnc1C
InChIInChI=1S/C20H13Cl2F7N4O3/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/h4-8H,3H2,1-2H3
InChIKeyOCKHGAPNTFEMQJ-UHFFFAOYSA-N
MW561.24 g/mol
LogP6.77
Rot. Bonds5

About [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

[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 118665862) has the molecular formula C20H13Cl2F7N4O3 and a molecular weight of 561.24 g/mol. Its IUPAC name is [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[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 CID118665862
Molecular FormulaC20H13Cl2F7N4O3
Molecular Weight561.24 g/mol
Exact Mass560.03
IUPAC Name[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
SMILESCCOC(=O)Oc1cc(-c2cn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3Cl)nn2)cnc1C
InChIInChI=1S/C20H13Cl2F7N4O3/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/h4-8H,3H2,1-2H3
InChIKeyOCKHGAPNTFEMQJ-UHFFFAOYSA-N
XLogP6.77
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.24
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [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 [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 118665862) is [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 [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 [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.
What is the InChIKey of [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 OCKHGAPNTFEMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2F7N4O3/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/h4-8H,3H2,1-2H3.
What are the key properties of [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?
[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 561.24 g/mol, XLogP of 6.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 118665862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).