4-fluoro-4-methyl-6-propan-2-yl-2,5,6,7,8,9-hexahydrocycloocta[d]triazole

C12H20FN3 — CID 178052326

IUPAC4-fluoro-4-methyl-6-propan-2-yl-2,5,6,7,8,9-hexahydrocycloocta[d]triazole
SMILESCC(C)C1CCCc2n[nH]nc2C(C)(F)C1
InChIInChI=1S/C12H20FN3/c1-8(2)9-5-4-6-10-11(15-16-14-10)12(3,13)7-9/h8-9H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyGRYXPXKJPBPXMS-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.99
Rot. Bonds1

About 4-fluoro-4-methyl-6-propan-2-yl-2,5,6,7,8,9-hexahydrocycloocta[d]triazole

4-fluoro-4-methyl-6-propan-2-yl-2,5,6,7,8,9-hexahydrocycloocta[d]triazole (PubChem CID 178052326) has the molecular formula C12H20FN3 and a molecular weight of 225.31 g/mol. Its IUPAC name is 4-fluoro-4-methyl-6-propan-2-yl-2,5,6,7,8,9-hexahydrocycloocta[d]triazole.

Molecular Properties

Compound Name4-fluoro-4-methyl-6-propan-2-yl-2,5,6,7,8,9-hexahydrocycloocta[d]triazole
PubChem CID178052326
Molecular FormulaC12H20FN3
Molecular Weight225.31 g/mol
Exact Mass225.16
IUPAC Name4-fluoro-4-methyl-6-propan-2-yl-2,5,6,7,8,9-hexahydrocycloocta[d]triazole
SMILESCC(C)C1CCCc2n[nH]nc2C(C)(F)C1
InChIInChI=1S/C12H20FN3/c1-8(2)9-5-4-6-10-11(15-16-14-10)12(3,13)7-9/h8-9H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyGRYXPXKJPBPXMS-UHFFFAOYSA-N
XLogP2.99
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-methyl-6-propan-2-yl-2,5,6,7,8,9-hexahydrocycloocta[d]triazole?
The IUPAC name of 4-fluoro-4-methyl-6-propan-2-yl-2,5,6,7,8,9-hexahydrocycloocta[d]triazole (CID 178052326) is 4-fluoro-4-methyl-6-propan-2-yl-2,5,6,7,8,9-hexahydrocycloocta[d]triazole.
What is the SMILES notation for 4-fluoro-4-methyl-6-propan-2-yl-2,5,6,7,8,9-hexahydrocycloocta[d]triazole?
The canonical SMILES for 4-fluoro-4-methyl-6-propan-2-yl-2,5,6,7,8,9-hexahydrocycloocta[d]triazole is CC(C)C1CCCc2n[nH]nc2C(C)(F)C1.
What is the InChIKey of 4-fluoro-4-methyl-6-propan-2-yl-2,5,6,7,8,9-hexahydrocycloocta[d]triazole?
The InChIKey is GRYXPXKJPBPXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FN3/c1-8(2)9-5-4-6-10-11(15-16-14-10)12(3,13)7-9/h8-9H,4-7H2,1-3H3,(H,14,15,16).
What are the key properties of 4-fluoro-4-methyl-6-propan-2-yl-2,5,6,7,8,9-hexahydrocycloocta[d]triazole?
4-fluoro-4-methyl-6-propan-2-yl-2,5,6,7,8,9-hexahydrocycloocta[d]triazole has a molecular weight of 225.31 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-methyl-6-propan-2-yl-2,5,6,7,8,9-hexahydrocycloocta[d]triazole is sourced from PubChem (CID 178052326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).