4,4-difluoro-2,5,6,7,8,9-hexahydrocycloocta[d]triazole

C8H11F2N3 — CID 122204653

IUPAC4,4-difluoro-2,5,6,7,8,9-hexahydrocycloocta[d]triazole
SMILESFC1(F)CCCCCc2n[nH]nc21
InChIInChI=1S/C8H11F2N3/c9-8(10)5-3-1-2-4-6-7(8)12-13-11-6/h1-5H2,(H,11,12,13)
InChIKeyOJTIHBZKQLHWMV-UHFFFAOYSA-N
MW187.19 g/mol
LogP2.01
Rot. Bonds

About 4,4-difluoro-2,5,6,7,8,9-hexahydrocycloocta[d]triazole

4,4-difluoro-2,5,6,7,8,9-hexahydrocycloocta[d]triazole (PubChem CID 122204653) has the molecular formula C8H11F2N3 and a molecular weight of 187.19 g/mol. Its IUPAC name is 4,4-difluoro-2,5,6,7,8,9-hexahydrocycloocta[d]triazole.

Molecular Properties

Compound Name4,4-difluoro-2,5,6,7,8,9-hexahydrocycloocta[d]triazole
PubChem CID122204653
Molecular FormulaC8H11F2N3
Molecular Weight187.19 g/mol
Exact Mass187.09
IUPAC Name4,4-difluoro-2,5,6,7,8,9-hexahydrocycloocta[d]triazole
SMILESFC1(F)CCCCCc2n[nH]nc21
InChIInChI=1S/C8H11F2N3/c9-8(10)5-3-1-2-4-6-7(8)12-13-11-6/h1-5H2,(H,11,12,13)
InChIKeyOJTIHBZKQLHWMV-UHFFFAOYSA-N
XLogP2.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-2,5,6,7,8,9-hexahydrocycloocta[d]triazole?
The IUPAC name of 4,4-difluoro-2,5,6,7,8,9-hexahydrocycloocta[d]triazole (CID 122204653) is 4,4-difluoro-2,5,6,7,8,9-hexahydrocycloocta[d]triazole.
What is the SMILES notation for 4,4-difluoro-2,5,6,7,8,9-hexahydrocycloocta[d]triazole?
The canonical SMILES for 4,4-difluoro-2,5,6,7,8,9-hexahydrocycloocta[d]triazole is FC1(F)CCCCCc2n[nH]nc21.
What is the InChIKey of 4,4-difluoro-2,5,6,7,8,9-hexahydrocycloocta[d]triazole?
The InChIKey is OJTIHBZKQLHWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N3/c9-8(10)5-3-1-2-4-6-7(8)12-13-11-6/h1-5H2,(H,11,12,13).
What are the key properties of 4,4-difluoro-2,5,6,7,8,9-hexahydrocycloocta[d]triazole?
4,4-difluoro-2,5,6,7,8,9-hexahydrocycloocta[d]triazole has a molecular weight of 187.19 g/mol, XLogP of 2.01, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-2,5,6,7,8,9-hexahydrocycloocta[d]triazole is sourced from PubChem (CID 122204653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).