9,9-difluoro-6-(oxiran-2-ylmethyl)-1-propan-2-yl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole

C14H21F2N3O — CID 162613199

IUPAC9,9-difluoro-6-(oxiran-2-ylmethyl)-1-propan-2-yl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole
SMILESCC(C)n1nnc2c1C(F)(F)CCC(CC1CO1)CC2
InChIInChI=1S/C14H21F2N3O/c1-9(2)19-13-12(17-18-19)4-3-10(7-11-8-20-11)5-6-14(13,15)16/h9-11H,3-8H2,1-2H3
InChIKeyHKLYHBUTURDXPU-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.08
Rot. Bonds3

About 9,9-difluoro-6-(oxiran-2-ylmethyl)-1-propan-2-yl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole

9,9-difluoro-6-(oxiran-2-ylmethyl)-1-propan-2-yl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole (PubChem CID 162613199) has the molecular formula C14H21F2N3O and a molecular weight of 285.34 g/mol. Its IUPAC name is 9,9-difluoro-6-(oxiran-2-ylmethyl)-1-propan-2-yl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole.

Molecular Properties

Compound Name9,9-difluoro-6-(oxiran-2-ylmethyl)-1-propan-2-yl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole
PubChem CID162613199
Molecular FormulaC14H21F2N3O
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name9,9-difluoro-6-(oxiran-2-ylmethyl)-1-propan-2-yl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole
SMILESCC(C)n1nnc2c1C(F)(F)CCC(CC1CO1)CC2
InChIInChI=1S/C14H21F2N3O/c1-9(2)19-13-12(17-18-19)4-3-10(7-11-8-20-11)5-6-14(13,15)16/h9-11H,3-8H2,1-2H3
InChIKeyHKLYHBUTURDXPU-UHFFFAOYSA-N
XLogP3.08
TPSA43.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9,9-difluoro-6-(oxiran-2-ylmethyl)-1-propan-2-yl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole?
The IUPAC name of 9,9-difluoro-6-(oxiran-2-ylmethyl)-1-propan-2-yl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole (CID 162613199) is 9,9-difluoro-6-(oxiran-2-ylmethyl)-1-propan-2-yl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole.
What is the SMILES notation for 9,9-difluoro-6-(oxiran-2-ylmethyl)-1-propan-2-yl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole?
The canonical SMILES for 9,9-difluoro-6-(oxiran-2-ylmethyl)-1-propan-2-yl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole is CC(C)n1nnc2c1C(F)(F)CCC(CC1CO1)CC2.
What is the InChIKey of 9,9-difluoro-6-(oxiran-2-ylmethyl)-1-propan-2-yl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole?
The InChIKey is HKLYHBUTURDXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N3O/c1-9(2)19-13-12(17-18-19)4-3-10(7-11-8-20-11)5-6-14(13,15)16/h9-11H,3-8H2,1-2H3.
What are the key properties of 9,9-difluoro-6-(oxiran-2-ylmethyl)-1-propan-2-yl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole?
9,9-difluoro-6-(oxiran-2-ylmethyl)-1-propan-2-yl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole has a molecular weight of 285.34 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-difluoro-6-(oxiran-2-ylmethyl)-1-propan-2-yl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole is sourced from PubChem (CID 162613199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).