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

C15H26FN3 — CID 157236975

IUPAC9-fluoro-9-methyl-3,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole
SMILESCC(C)C1CCc2c(nnn2C(C)C)C(C)(F)CC1
InChIInChI=1S/C15H26FN3/c1-10(2)12-6-7-13-14(15(5,16)9-8-12)17-18-19(13)11(3)4/h10-12H,6-9H2,1-5H3
InChIKeyRXKIADONTVEOAP-UHFFFAOYSA-N
MW267.39 g/mol
LogP4.04
Rot. Bonds2

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

9-fluoro-9-methyl-3,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole (PubChem CID 157236975) has the molecular formula C15H26FN3 and a molecular weight of 267.39 g/mol. Its IUPAC name is 9-fluoro-9-methyl-3,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole.

Molecular Properties

Compound Name9-fluoro-9-methyl-3,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole
PubChem CID157236975
Molecular FormulaC15H26FN3
Molecular Weight267.39 g/mol
Exact Mass267.21
IUPAC Name9-fluoro-9-methyl-3,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole
SMILESCC(C)C1CCc2c(nnn2C(C)C)C(C)(F)CC1
InChIInChI=1S/C15H26FN3/c1-10(2)12-6-7-13-14(15(5,16)9-8-12)17-18-19(13)11(3)4/h10-12H,6-9H2,1-5H3
InChIKeyRXKIADONTVEOAP-UHFFFAOYSA-N
XLogP4.04
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-fluoro-9-methyl-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-fluoro-9-methyl-3,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole?
The IUPAC name of 9-fluoro-9-methyl-3,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole (CID 157236975) is 9-fluoro-9-methyl-3,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole.
What is the SMILES notation for 9-fluoro-9-methyl-3,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole?
The canonical SMILES for 9-fluoro-9-methyl-3,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole is CC(C)C1CCc2c(nnn2C(C)C)C(C)(F)CC1.
What is the InChIKey of 9-fluoro-9-methyl-3,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole?
The InChIKey is RXKIADONTVEOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26FN3/c1-10(2)12-6-7-13-14(15(5,16)9-8-12)17-18-19(13)11(3)4/h10-12H,6-9H2,1-5H3.
What are the key properties of 9-fluoro-9-methyl-3,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole?
9-fluoro-9-methyl-3,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole has a molecular weight of 267.39 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-9-methyl-3,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole is sourced from PubChem (CID 157236975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).