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

C12H20FN3 — CID 170030426

IUPAC4-fluoro-4-methyl-3-propan-2-yl-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole
SMILESCC(C)n1nnc2c1C(C)(F)CCCCC2
InChIInChI=1S/C12H20FN3/c1-9(2)16-11-10(14-15-16)7-5-4-6-8-12(11,3)13/h9H,4-8H2,1-3H3
InChIKeyROYYPFYTYUCIFP-UHFFFAOYSA-N
MW225.31 g/mol
LogP3.16
Rot. Bonds1

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

4-fluoro-4-methyl-3-propan-2-yl-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole (PubChem CID 170030426) has the molecular formula C12H20FN3 and a molecular weight of 225.31 g/mol. Its IUPAC name is 4-fluoro-4-methyl-3-propan-2-yl-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole.

Molecular Properties

Compound Name4-fluoro-4-methyl-3-propan-2-yl-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole
PubChem CID170030426
Molecular FormulaC12H20FN3
Molecular Weight225.31 g/mol
Exact Mass225.16
IUPAC Name4-fluoro-4-methyl-3-propan-2-yl-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole
SMILESCC(C)n1nnc2c1C(C)(F)CCCCC2
InChIInChI=1S/C12H20FN3/c1-9(2)16-11-10(14-15-16)7-5-4-6-8-12(11,3)13/h9H,4-8H2,1-3H3
InChIKeyROYYPFYTYUCIFP-UHFFFAOYSA-N
XLogP3.16
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-methyl-3-propan-2-yl-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole?
The IUPAC name of 4-fluoro-4-methyl-3-propan-2-yl-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole (CID 170030426) is 4-fluoro-4-methyl-3-propan-2-yl-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole.
What is the SMILES notation for 4-fluoro-4-methyl-3-propan-2-yl-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole?
The canonical SMILES for 4-fluoro-4-methyl-3-propan-2-yl-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole is CC(C)n1nnc2c1C(C)(F)CCCCC2.
What is the InChIKey of 4-fluoro-4-methyl-3-propan-2-yl-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole?
The InChIKey is ROYYPFYTYUCIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FN3/c1-9(2)16-11-10(14-15-16)7-5-4-6-8-12(11,3)13/h9H,4-8H2,1-3H3.
What are the key properties of 4-fluoro-4-methyl-3-propan-2-yl-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole?
4-fluoro-4-methyl-3-propan-2-yl-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole has a molecular weight of 225.31 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-methyl-3-propan-2-yl-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole is sourced from PubChem (CID 170030426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).