4-fluoro-1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole

C9H14FN3 — CID 118281968

IUPAC4-fluoro-1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole
SMILESCn1nnc2c1CCCCCC2F
InChIInChI=1S/C9H14FN3/c1-13-8-6-4-2-3-5-7(10)9(8)11-12-13/h7H,2-6H2,1H3
InChIKeyNSGZOPLFNSCUNV-UHFFFAOYSA-N
MW183.23 g/mol
LogP1.94
Rot. Bonds

About 4-fluoro-1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole

4-fluoro-1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole (PubChem CID 118281968) has the molecular formula C9H14FN3 and a molecular weight of 183.23 g/mol. Its IUPAC name is 4-fluoro-1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole.

Molecular Properties

Compound Name4-fluoro-1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole
PubChem CID118281968
Molecular FormulaC9H14FN3
Molecular Weight183.23 g/mol
Exact Mass183.12
IUPAC Name4-fluoro-1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole
SMILESCn1nnc2c1CCCCCC2F
InChIInChI=1S/C9H14FN3/c1-13-8-6-4-2-3-5-7(10)9(8)11-12-13/h7H,2-6H2,1H3
InChIKeyNSGZOPLFNSCUNV-UHFFFAOYSA-N
XLogP1.94
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole?
The IUPAC name of 4-fluoro-1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole (CID 118281968) is 4-fluoro-1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole.
What is the SMILES notation for 4-fluoro-1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole?
The canonical SMILES for 4-fluoro-1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole is Cn1nnc2c1CCCCCC2F.
What is the InChIKey of 4-fluoro-1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole?
The InChIKey is NSGZOPLFNSCUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FN3/c1-13-8-6-4-2-3-5-7(10)9(8)11-12-13/h7H,2-6H2,1H3.
What are the key properties of 4-fluoro-1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole?
4-fluoro-1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole has a molecular weight of 183.23 g/mol, XLogP of 1.94, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole is sourced from PubChem (CID 118281968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).