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

C15H25F2N3 — CID 146352694

IUPAC3-tert-butyl-9,9-difluoro-6-propan-2-yl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole
SMILESCC(C)C1CCc2c(nnn2C(C)(C)C)C(F)(F)CC1
InChIInChI=1S/C15H25F2N3/c1-10(2)11-6-7-12-13(15(16,17)9-8-11)18-19-20(12)14(3,4)5/h10-11H,6-9H2,1-5H3
InChIKeyMHWLZBGYOIXHHH-UHFFFAOYSA-N
MW285.38 g/mol
LogP4.12
Rot. Bonds1

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

3-tert-butyl-9,9-difluoro-6-propan-2-yl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole (PubChem CID 146352694) has the molecular formula C15H25F2N3 and a molecular weight of 285.38 g/mol. Its IUPAC name is 3-tert-butyl-9,9-difluoro-6-propan-2-yl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole.

Molecular Properties

Compound Name3-tert-butyl-9,9-difluoro-6-propan-2-yl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole
PubChem CID146352694
Molecular FormulaC15H25F2N3
Molecular Weight285.38 g/mol
Exact Mass285.20
IUPAC Name3-tert-butyl-9,9-difluoro-6-propan-2-yl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole
SMILESCC(C)C1CCc2c(nnn2C(C)(C)C)C(F)(F)CC1
InChIInChI=1S/C15H25F2N3/c1-10(2)11-6-7-12-13(15(16,17)9-8-11)18-19-20(12)14(3,4)5/h10-11H,6-9H2,1-5H3
InChIKeyMHWLZBGYOIXHHH-UHFFFAOYSA-N
XLogP4.12
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-9,9-difluoro-6-propan-2-yl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole?
The IUPAC name of 3-tert-butyl-9,9-difluoro-6-propan-2-yl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole (CID 146352694) is 3-tert-butyl-9,9-difluoro-6-propan-2-yl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole.
What is the SMILES notation for 3-tert-butyl-9,9-difluoro-6-propan-2-yl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole?
The canonical SMILES for 3-tert-butyl-9,9-difluoro-6-propan-2-yl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole is CC(C)C1CCc2c(nnn2C(C)(C)C)C(F)(F)CC1.
What is the InChIKey of 3-tert-butyl-9,9-difluoro-6-propan-2-yl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole?
The InChIKey is MHWLZBGYOIXHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F2N3/c1-10(2)11-6-7-12-13(15(16,17)9-8-11)18-19-20(12)14(3,4)5/h10-11H,6-9H2,1-5H3.
What are the key properties of 3-tert-butyl-9,9-difluoro-6-propan-2-yl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole?
3-tert-butyl-9,9-difluoro-6-propan-2-yl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole has a molecular weight of 285.38 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-9,9-difluoro-6-propan-2-yl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole is sourced from PubChem (CID 146352694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).