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

C12H21F2N3 — CID 144883216

IUPAC9,9-difluoro-3,6-dimethyl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole;ethane
SMILESCC.CC1CCc2c(nnn2C)C(F)(F)CC1
InChIInChI=1S/C10H15F2N3.C2H6/c1-7-3-4-8-9(13-14-15(8)2)10(11,12)6-5-7;1-2/h7H,3-6H2,1-2H3;1-2H3
InChIKeyKGADXVBNCDFHHF-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.30
Rot. Bonds

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

9,9-difluoro-3,6-dimethyl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole;ethane (PubChem CID 144883216) has the molecular formula C12H21F2N3 and a molecular weight of 245.32 g/mol. Its IUPAC name is 9,9-difluoro-3,6-dimethyl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole;ethane.

Molecular Properties

Compound Name9,9-difluoro-3,6-dimethyl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole;ethane
PubChem CID144883216
Molecular FormulaC12H21F2N3
Molecular Weight245.32 g/mol
Exact Mass245.17
IUPAC Name9,9-difluoro-3,6-dimethyl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole;ethane
SMILESCC.CC1CCc2c(nnn2C)C(F)(F)CC1
InChIInChI=1S/C10H15F2N3.C2H6/c1-7-3-4-8-9(13-14-15(8)2)10(11,12)6-5-7;1-2/h7H,3-6H2,1-2H3;1-2H3
InChIKeyKGADXVBNCDFHHF-UHFFFAOYSA-N
XLogP3.30
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.30
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;ethane?
The IUPAC name of 9,9-difluoro-3,6-dimethyl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole;ethane (CID 144883216) is 9,9-difluoro-3,6-dimethyl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole;ethane.
What is the SMILES notation for 9,9-difluoro-3,6-dimethyl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole;ethane?
The canonical SMILES for 9,9-difluoro-3,6-dimethyl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole;ethane is CC.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;ethane?
The InChIKey is KGADXVBNCDFHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2N3.C2H6/c1-7-3-4-8-9(13-14-15(8)2)10(11,12)6-5-7;1-2/h7H,3-6H2,1-2H3;1-2H3.
What are the key properties of 9,9-difluoro-3,6-dimethyl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole;ethane?
9,9-difluoro-3,6-dimethyl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole;ethane has a molecular weight of 245.32 g/mol, XLogP of 3.30, 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;ethane is sourced from PubChem (CID 144883216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).