9,9-difluoro-3,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole

C14H23F2N3 — CID 122674719

IUPAC9,9-difluoro-3,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole
SMILESCC(C)C1CCc2c(nnn2C(C)C)C(F)(F)CC1
InChIInChI=1S/C14H23F2N3/c1-9(2)11-5-6-12-13(14(15,16)8-7-11)17-18-19(12)10(3)4/h9-11H,5-8H2,1-4H3
InChIKeyZFSJMJVGVJBIAU-UHFFFAOYSA-N
MW271.35 g/mol
LogP3.95
Rot. Bonds2

About 9,9-difluoro-3,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole

9,9-difluoro-3,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole (PubChem CID 122674719) has the molecular formula C14H23F2N3 and a molecular weight of 271.35 g/mol. Its IUPAC name is 9,9-difluoro-3,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole.

Molecular Properties

Compound Name9,9-difluoro-3,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole
PubChem CID122674719
Molecular FormulaC14H23F2N3
Molecular Weight271.35 g/mol
Exact Mass271.19
IUPAC Name9,9-difluoro-3,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole
SMILESCC(C)C1CCc2c(nnn2C(C)C)C(F)(F)CC1
InChIInChI=1S/C14H23F2N3/c1-9(2)11-5-6-12-13(14(15,16)8-7-11)17-18-19(12)10(3)4/h9-11H,5-8H2,1-4H3
InChIKeyZFSJMJVGVJBIAU-UHFFFAOYSA-N
XLogP3.95
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9,9-difluoro-3,6-di(propan-2-yl)-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 9,9-difluoro-3,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole?
The IUPAC name of 9,9-difluoro-3,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole (CID 122674719) is 9,9-difluoro-3,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole.
What is the SMILES notation for 9,9-difluoro-3,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole?
The canonical SMILES for 9,9-difluoro-3,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole is CC(C)C1CCc2c(nnn2C(C)C)C(F)(F)CC1.
What is the InChIKey of 9,9-difluoro-3,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole?
The InChIKey is ZFSJMJVGVJBIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F2N3/c1-9(2)11-5-6-12-13(14(15,16)8-7-11)17-18-19(12)10(3)4/h9-11H,5-8H2,1-4H3.
What are the key properties of 9,9-difluoro-3,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole?
9,9-difluoro-3,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole has a molecular weight of 271.35 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-difluoro-3,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole is sourced from PubChem (CID 122674719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).