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

C9H13F2N3 — CID 170359073

IUPAC9,9-difluoro-6-methyl-2,4,5,6,7,8-hexahydrocycloocta[d]triazole
SMILESCC1CCc2n[nH]nc2C(F)(F)CC1
InChIInChI=1S/C9H13F2N3/c1-6-2-3-7-8(13-14-12-7)9(10,11)5-4-6/h6H,2-5H2,1H3,(H,12,13,14)
InChIKeyKNYPMPPDSCXMHR-UHFFFAOYSA-N
MW201.22 g/mol
LogP2.26
Rot. Bonds

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

9,9-difluoro-6-methyl-2,4,5,6,7,8-hexahydrocycloocta[d]triazole (PubChem CID 170359073) has the molecular formula C9H13F2N3 and a molecular weight of 201.22 g/mol. Its IUPAC name is 9,9-difluoro-6-methyl-2,4,5,6,7,8-hexahydrocycloocta[d]triazole.

Molecular Properties

Compound Name9,9-difluoro-6-methyl-2,4,5,6,7,8-hexahydrocycloocta[d]triazole
PubChem CID170359073
Molecular FormulaC9H13F2N3
Molecular Weight201.22 g/mol
Exact Mass201.11
IUPAC Name9,9-difluoro-6-methyl-2,4,5,6,7,8-hexahydrocycloocta[d]triazole
SMILESCC1CCc2n[nH]nc2C(F)(F)CC1
InChIInChI=1S/C9H13F2N3/c1-6-2-3-7-8(13-14-12-7)9(10,11)5-4-6/h6H,2-5H2,1H3,(H,12,13,14)
InChIKeyKNYPMPPDSCXMHR-UHFFFAOYSA-N
XLogP2.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9,9-difluoro-6-methyl-2,4,5,6,7,8-hexahydrocycloocta[d]triazole?
The IUPAC name of 9,9-difluoro-6-methyl-2,4,5,6,7,8-hexahydrocycloocta[d]triazole (CID 170359073) is 9,9-difluoro-6-methyl-2,4,5,6,7,8-hexahydrocycloocta[d]triazole.
What is the SMILES notation for 9,9-difluoro-6-methyl-2,4,5,6,7,8-hexahydrocycloocta[d]triazole?
The canonical SMILES for 9,9-difluoro-6-methyl-2,4,5,6,7,8-hexahydrocycloocta[d]triazole is CC1CCc2n[nH]nc2C(F)(F)CC1.
What is the InChIKey of 9,9-difluoro-6-methyl-2,4,5,6,7,8-hexahydrocycloocta[d]triazole?
The InChIKey is KNYPMPPDSCXMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3/c1-6-2-3-7-8(13-14-12-7)9(10,11)5-4-6/h6H,2-5H2,1H3,(H,12,13,14).
What are the key properties of 9,9-difluoro-6-methyl-2,4,5,6,7,8-hexahydrocycloocta[d]triazole?
9,9-difluoro-6-methyl-2,4,5,6,7,8-hexahydrocycloocta[d]triazole has a molecular weight of 201.22 g/mol, XLogP of 2.26, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-difluoro-6-methyl-2,4,5,6,7,8-hexahydrocycloocta[d]triazole is sourced from PubChem (CID 170359073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).