5-ethyl-4,4-difluoro-1-methyl-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole

C11H17F2N3 — CID 126707571

IUPAC5-ethyl-4,4-difluoro-1-methyl-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole
SMILESCCC1CCCCc2c(nnn2C)C1(F)F
InChIInChI=1S/C11H17F2N3/c1-3-8-6-4-5-7-9-10(11(8,12)13)14-15-16(9)2/h8H,3-7H2,1-2H3
InChIKeySFUTZLOWTMYVEI-UHFFFAOYSA-N
MW229.27 g/mol
LogP2.66
Rot. Bonds1

About 5-ethyl-4,4-difluoro-1-methyl-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole

5-ethyl-4,4-difluoro-1-methyl-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole (PubChem CID 126707571) has the molecular formula C11H17F2N3 and a molecular weight of 229.27 g/mol. Its IUPAC name is 5-ethyl-4,4-difluoro-1-methyl-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole.

Molecular Properties

Compound Name5-ethyl-4,4-difluoro-1-methyl-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole
PubChem CID126707571
Molecular FormulaC11H17F2N3
Molecular Weight229.27 g/mol
Exact Mass229.14
IUPAC Name5-ethyl-4,4-difluoro-1-methyl-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole
SMILESCCC1CCCCc2c(nnn2C)C1(F)F
InChIInChI=1S/C11H17F2N3/c1-3-8-6-4-5-7-9-10(11(8,12)13)14-15-16(9)2/h8H,3-7H2,1-2H3
InChIKeySFUTZLOWTMYVEI-UHFFFAOYSA-N
XLogP2.66
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4,4-difluoro-1-methyl-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole?
The IUPAC name of 5-ethyl-4,4-difluoro-1-methyl-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole (CID 126707571) is 5-ethyl-4,4-difluoro-1-methyl-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole.
What is the SMILES notation for 5-ethyl-4,4-difluoro-1-methyl-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole?
The canonical SMILES for 5-ethyl-4,4-difluoro-1-methyl-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole is CCC1CCCCc2c(nnn2C)C1(F)F.
What is the InChIKey of 5-ethyl-4,4-difluoro-1-methyl-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole?
The InChIKey is SFUTZLOWTMYVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N3/c1-3-8-6-4-5-7-9-10(11(8,12)13)14-15-16(9)2/h8H,3-7H2,1-2H3.
What are the key properties of 5-ethyl-4,4-difluoro-1-methyl-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole?
5-ethyl-4,4-difluoro-1-methyl-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole has a molecular weight of 229.27 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4,4-difluoro-1-methyl-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole is sourced from PubChem (CID 126707571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).