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

C12H19F2N3 — CID 126707583

IUPAC3,6-diethyl-9,9-difluoro-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole
SMILESCCC1CCc2c(nnn2CC)C(F)(F)CC1
InChIInChI=1S/C12H19F2N3/c1-3-9-5-6-10-11(12(13,14)8-7-9)15-16-17(10)4-2/h9H,3-8H2,1-2H3
InChIKeyKPDROHKASSHMQC-UHFFFAOYSA-N
MW243.30 g/mol
LogP3.14
Rot. Bonds2

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

3,6-diethyl-9,9-difluoro-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole (PubChem CID 126707583) has the molecular formula C12H19F2N3 and a molecular weight of 243.30 g/mol. Its IUPAC name is 3,6-diethyl-9,9-difluoro-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole.

Molecular Properties

Compound Name3,6-diethyl-9,9-difluoro-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole
PubChem CID126707583
Molecular FormulaC12H19F2N3
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name3,6-diethyl-9,9-difluoro-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole
SMILESCCC1CCc2c(nnn2CC)C(F)(F)CC1
InChIInChI=1S/C12H19F2N3/c1-3-9-5-6-10-11(12(13,14)8-7-9)15-16-17(10)4-2/h9H,3-8H2,1-2H3
InChIKeyKPDROHKASSHMQC-UHFFFAOYSA-N
XLogP3.14
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,6-diethyl-9,9-difluoro-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,6-diethyl-9,9-difluoro-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole?
The IUPAC name of 3,6-diethyl-9,9-difluoro-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole (CID 126707583) is 3,6-diethyl-9,9-difluoro-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole.
What is the SMILES notation for 3,6-diethyl-9,9-difluoro-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole?
The canonical SMILES for 3,6-diethyl-9,9-difluoro-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole is CCC1CCc2c(nnn2CC)C(F)(F)CC1.
What is the InChIKey of 3,6-diethyl-9,9-difluoro-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole?
The InChIKey is KPDROHKASSHMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N3/c1-3-9-5-6-10-11(12(13,14)8-7-9)15-16-17(10)4-2/h9H,3-8H2,1-2H3.
What are the key properties of 3,6-diethyl-9,9-difluoro-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole?
3,6-diethyl-9,9-difluoro-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole has a molecular weight of 243.30 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diethyl-9,9-difluoro-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole is sourced from PubChem (CID 126707583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).