6-ethyl-9,9-difluoro-3-methyl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole

C11H17F2N3 — CID 126707572

IUPAC6-ethyl-9,9-difluoro-3-methyl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole
SMILESCCC1CCc2c(nnn2C)C(F)(F)CC1
InChIInChI=1S/C11H17F2N3/c1-3-8-4-5-9-10(14-15-16(9)2)11(12,13)7-6-8/h8H,3-7H2,1-2H3
InChIKeyPQVHYONKDVDSQI-UHFFFAOYSA-N
MW229.27 g/mol
LogP2.66
Rot. Bonds1

About 6-ethyl-9,9-difluoro-3-methyl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole

6-ethyl-9,9-difluoro-3-methyl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole (PubChem CID 126707572) has the molecular formula C11H17F2N3 and a molecular weight of 229.27 g/mol. Its IUPAC name is 6-ethyl-9,9-difluoro-3-methyl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole.

Molecular Properties

Compound Name6-ethyl-9,9-difluoro-3-methyl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole
PubChem CID126707572
Molecular FormulaC11H17F2N3
Molecular Weight229.27 g/mol
Exact Mass229.14
IUPAC Name6-ethyl-9,9-difluoro-3-methyl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole
SMILESCCC1CCc2c(nnn2C)C(F)(F)CC1
InChIInChI=1S/C11H17F2N3/c1-3-8-4-5-9-10(14-15-16(9)2)11(12,13)7-6-8/h8H,3-7H2,1-2H3
InChIKeyPQVHYONKDVDSQI-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 6-ethyl-9,9-difluoro-3-methyl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole?
The IUPAC name of 6-ethyl-9,9-difluoro-3-methyl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole (CID 126707572) is 6-ethyl-9,9-difluoro-3-methyl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole.
What is the SMILES notation for 6-ethyl-9,9-difluoro-3-methyl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole?
The canonical SMILES for 6-ethyl-9,9-difluoro-3-methyl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole is CCC1CCc2c(nnn2C)C(F)(F)CC1.
What is the InChIKey of 6-ethyl-9,9-difluoro-3-methyl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole?
The InChIKey is PQVHYONKDVDSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N3/c1-3-8-4-5-9-10(14-15-16(9)2)11(12,13)7-6-8/h8H,3-7H2,1-2H3.
What are the key properties of 6-ethyl-9,9-difluoro-3-methyl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole?
6-ethyl-9,9-difluoro-3-methyl-5,6,7,8-tetrahydro-4H-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 6-ethyl-9,9-difluoro-3-methyl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole is sourced from PubChem (CID 126707572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).