3,5-difluoro-8-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene

C8H5F2N — CID 153115861

IUPAC3,5-difluoro-8-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene
SMILESCC1=c2cc(F)cc(F)c2=N1
InChIInChI=1S/C8H5F2N/c1-4-6-2-5(9)3-7(10)8(6)11-4/h2-3H,1H3
InChIKeyVTWIHNSTAZMRBF-UHFFFAOYSA-N
MW153.13 g/mol
LogP0.73
Rot. Bonds

About 3,5-difluoro-8-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene

3,5-difluoro-8-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene (PubChem CID 153115861) has the molecular formula C8H5F2N and a molecular weight of 153.13 g/mol. Its IUPAC name is 3,5-difluoro-8-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene.

Molecular Properties

Compound Name3,5-difluoro-8-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene
PubChem CID153115861
Molecular FormulaC8H5F2N
Molecular Weight153.13 g/mol
Exact Mass153.04
IUPAC Name3,5-difluoro-8-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene
SMILESCC1=c2cc(F)cc(F)c2=N1
InChIInChI=1S/C8H5F2N/c1-4-6-2-5(9)3-7(10)8(6)11-4/h2-3H,1H3
InChIKeyVTWIHNSTAZMRBF-UHFFFAOYSA-N
XLogP0.73
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.13
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-8-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
The IUPAC name of 3,5-difluoro-8-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene (CID 153115861) is 3,5-difluoro-8-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene.
What is the SMILES notation for 3,5-difluoro-8-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
The canonical SMILES for 3,5-difluoro-8-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene is CC1=c2cc(F)cc(F)c2=N1.
What is the InChIKey of 3,5-difluoro-8-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
The InChIKey is VTWIHNSTAZMRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2N/c1-4-6-2-5(9)3-7(10)8(6)11-4/h2-3H,1H3.
What are the key properties of 3,5-difluoro-8-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
3,5-difluoro-8-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene has a molecular weight of 153.13 g/mol, XLogP of 0.73, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-8-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene is sourced from PubChem (CID 153115861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).