5-methyl-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole

C8H9F4N3 — CID 157031052

IUPAC5-methyl-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole
SMILESCc1cnnn1CC1CC(F)(F)C1(F)F
InChIInChI=1S/C8H9F4N3/c1-5-3-13-14-15(5)4-6-2-7(9,10)8(6,11)12/h3,6H,2,4H2,1H3
InChIKeyQLSMZTZTFAFBQO-UHFFFAOYSA-N
MW223.17 g/mol
LogP1.88
Rot. Bonds2

About 5-methyl-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole

5-methyl-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole (PubChem CID 157031052) has the molecular formula C8H9F4N3 and a molecular weight of 223.17 g/mol. Its IUPAC name is 5-methyl-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole.

Molecular Properties

Compound Name5-methyl-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole
PubChem CID157031052
Molecular FormulaC8H9F4N3
Molecular Weight223.17 g/mol
Exact Mass223.07
IUPAC Name5-methyl-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole
SMILESCc1cnnn1CC1CC(F)(F)C1(F)F
InChIInChI=1S/C8H9F4N3/c1-5-3-13-14-15(5)4-6-2-7(9,10)8(6,11)12/h3,6H,2,4H2,1H3
InChIKeyQLSMZTZTFAFBQO-UHFFFAOYSA-N
XLogP1.88
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.17
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole?
The IUPAC name of 5-methyl-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole (CID 157031052) is 5-methyl-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole.
What is the SMILES notation for 5-methyl-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole?
The canonical SMILES for 5-methyl-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole is Cc1cnnn1CC1CC(F)(F)C1(F)F.
What is the InChIKey of 5-methyl-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole?
The InChIKey is QLSMZTZTFAFBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F4N3/c1-5-3-13-14-15(5)4-6-2-7(9,10)8(6,11)12/h3,6H,2,4H2,1H3.
What are the key properties of 5-methyl-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole?
5-methyl-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole has a molecular weight of 223.17 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole is sourced from PubChem (CID 157031052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).