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

C10H15F2N3 — CID 122674782

IUPAC9,9-difluoro-3,6-dimethyl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole
SMILESCC1CCc2c(nnn2C)C(F)(F)CC1
InChIInChI=1S/C10H15F2N3/c1-7-3-4-8-9(13-14-15(8)2)10(11,12)6-5-7/h7H,3-6H2,1-2H3
InChIKeyCJDIYKGKWWOFCI-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.27
Rot. Bonds

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

9,9-difluoro-3,6-dimethyl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole (PubChem CID 122674782) has the molecular formula C10H15F2N3 and a molecular weight of 215.25 g/mol. Its IUPAC name is 9,9-difluoro-3,6-dimethyl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole.

Molecular Properties

Compound Name9,9-difluoro-3,6-dimethyl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole
PubChem CID122674782
Molecular FormulaC10H15F2N3
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name9,9-difluoro-3,6-dimethyl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole
SMILESCC1CCc2c(nnn2C)C(F)(F)CC1
InChIInChI=1S/C10H15F2N3/c1-7-3-4-8-9(13-14-15(8)2)10(11,12)6-5-7/h7H,3-6H2,1-2H3
InChIKeyCJDIYKGKWWOFCI-UHFFFAOYSA-N
XLogP2.27
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9,9-difluoro-3,6-dimethyl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole?
The IUPAC name of 9,9-difluoro-3,6-dimethyl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole (CID 122674782) is 9,9-difluoro-3,6-dimethyl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole.
What is the SMILES notation for 9,9-difluoro-3,6-dimethyl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole?
The canonical SMILES for 9,9-difluoro-3,6-dimethyl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole is CC1CCc2c(nnn2C)C(F)(F)CC1.
What is the InChIKey of 9,9-difluoro-3,6-dimethyl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole?
The InChIKey is CJDIYKGKWWOFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2N3/c1-7-3-4-8-9(13-14-15(8)2)10(11,12)6-5-7/h7H,3-6H2,1-2H3.
What are the key properties of 9,9-difluoro-3,6-dimethyl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole?
9,9-difluoro-3,6-dimethyl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole has a molecular weight of 215.25 g/mol, XLogP of 2.27, 0 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-dimethyl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole is sourced from PubChem (CID 122674782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).