1-(3,3-difluorocyclobutyl)-5-methyl-4,5,6,7-tetrahydrobenzotriazole

C11H15F2N3 — CID 162684886

IUPAC1-(3,3-difluorocyclobutyl)-5-methyl-4,5,6,7-tetrahydrobenzotriazole
SMILESCC1CCc2c(nnn2C2CC(F)(F)C2)C1
InChIInChI=1S/C11H15F2N3/c1-7-2-3-10-9(4-7)14-15-16(10)8-5-11(12,13)6-8/h7-8H,2-6H2,1H3
InChIKeyNCQZVJQEHGFTCA-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.37
Rot. Bonds1

About 1-(3,3-difluorocyclobutyl)-5-methyl-4,5,6,7-tetrahydrobenzotriazole

1-(3,3-difluorocyclobutyl)-5-methyl-4,5,6,7-tetrahydrobenzotriazole (PubChem CID 162684886) has the molecular formula C11H15F2N3 and a molecular weight of 227.26 g/mol. Its IUPAC name is 1-(3,3-difluorocyclobutyl)-5-methyl-4,5,6,7-tetrahydrobenzotriazole.

Molecular Properties

Compound Name1-(3,3-difluorocyclobutyl)-5-methyl-4,5,6,7-tetrahydrobenzotriazole
PubChem CID162684886
Molecular FormulaC11H15F2N3
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name1-(3,3-difluorocyclobutyl)-5-methyl-4,5,6,7-tetrahydrobenzotriazole
SMILESCC1CCc2c(nnn2C2CC(F)(F)C2)C1
InChIInChI=1S/C11H15F2N3/c1-7-2-3-10-9(4-7)14-15-16(10)8-5-11(12,13)6-8/h7-8H,2-6H2,1H3
InChIKeyNCQZVJQEHGFTCA-UHFFFAOYSA-N
XLogP2.37
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluorocyclobutyl)-5-methyl-4,5,6,7-tetrahydrobenzotriazole?
The IUPAC name of 1-(3,3-difluorocyclobutyl)-5-methyl-4,5,6,7-tetrahydrobenzotriazole (CID 162684886) is 1-(3,3-difluorocyclobutyl)-5-methyl-4,5,6,7-tetrahydrobenzotriazole.
What is the SMILES notation for 1-(3,3-difluorocyclobutyl)-5-methyl-4,5,6,7-tetrahydrobenzotriazole?
The canonical SMILES for 1-(3,3-difluorocyclobutyl)-5-methyl-4,5,6,7-tetrahydrobenzotriazole is CC1CCc2c(nnn2C2CC(F)(F)C2)C1.
What is the InChIKey of 1-(3,3-difluorocyclobutyl)-5-methyl-4,5,6,7-tetrahydrobenzotriazole?
The InChIKey is NCQZVJQEHGFTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N3/c1-7-2-3-10-9(4-7)14-15-16(10)8-5-11(12,13)6-8/h7-8H,2-6H2,1H3.
What are the key properties of 1-(3,3-difluorocyclobutyl)-5-methyl-4,5,6,7-tetrahydrobenzotriazole?
1-(3,3-difluorocyclobutyl)-5-methyl-4,5,6,7-tetrahydrobenzotriazole has a molecular weight of 227.26 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluorocyclobutyl)-5-methyl-4,5,6,7-tetrahydrobenzotriazole is sourced from PubChem (CID 162684886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).