5,6-difluoro-1-methyl-3a,4-dihydrobenzotriazole

C7H7F2N3 — CID 138535188

IUPAC5,6-difluoro-1-methyl-3a,4-dihydrobenzotriazole
SMILESCN1N=NC2CC(F)=C(F)C=C21
InChIInChI=1S/C7H7F2N3/c1-12-7-3-5(9)4(8)2-6(7)10-11-12/h3,6H,2H2,1H3
InChIKeyYWYYEBHIIXPZMF-UHFFFAOYSA-N
MW171.15 g/mol
LogP2.11
Rot. Bonds

About 5,6-difluoro-1-methyl-3a,4-dihydrobenzotriazole

5,6-difluoro-1-methyl-3a,4-dihydrobenzotriazole (PubChem CID 138535188) has the molecular formula C7H7F2N3 and a molecular weight of 171.15 g/mol. Its IUPAC name is 5,6-difluoro-1-methyl-3a,4-dihydrobenzotriazole.

Molecular Properties

Compound Name5,6-difluoro-1-methyl-3a,4-dihydrobenzotriazole
PubChem CID138535188
Molecular FormulaC7H7F2N3
Molecular Weight171.15 g/mol
Exact Mass171.06
IUPAC Name5,6-difluoro-1-methyl-3a,4-dihydrobenzotriazole
SMILESCN1N=NC2CC(F)=C(F)C=C21
InChIInChI=1S/C7H7F2N3/c1-12-7-3-5(9)4(8)2-6(7)10-11-12/h3,6H,2H2,1H3
InChIKeyYWYYEBHIIXPZMF-UHFFFAOYSA-N
XLogP2.11
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-1-methyl-3a,4-dihydrobenzotriazole?
The IUPAC name of 5,6-difluoro-1-methyl-3a,4-dihydrobenzotriazole (CID 138535188) is 5,6-difluoro-1-methyl-3a,4-dihydrobenzotriazole.
What is the SMILES notation for 5,6-difluoro-1-methyl-3a,4-dihydrobenzotriazole?
The canonical SMILES for 5,6-difluoro-1-methyl-3a,4-dihydrobenzotriazole is CN1N=NC2CC(F)=C(F)C=C21.
What is the InChIKey of 5,6-difluoro-1-methyl-3a,4-dihydrobenzotriazole?
The InChIKey is YWYYEBHIIXPZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2N3/c1-12-7-3-5(9)4(8)2-6(7)10-11-12/h3,6H,2H2,1H3.
What are the key properties of 5,6-difluoro-1-methyl-3a,4-dihydrobenzotriazole?
5,6-difluoro-1-methyl-3a,4-dihydrobenzotriazole has a molecular weight of 171.15 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-1-methyl-3a,4-dihydrobenzotriazole is sourced from PubChem (CID 138535188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).