10-tert-butyl-4,9-difluoro-5-methyl-[2,1,3]benzoxadiazolo[4,5-g][2,1,3]benzoxadiazole

C15H12F2N4O2 — CID 134454958

IUPAC10-tert-butyl-4,9-difluoro-5-methyl-[2,1,3]benzoxadiazolo[4,5-g][2,1,3]benzoxadiazole
SMILESCc1c(F)c2c3nonc3c(C(C)(C)C)c(F)c2c2nonc12
InChIInChI=1S/C15H12F2N4O2/c1-5-9(16)6-7(12-11(5)18-22-19-12)10(17)8(15(2,3)4)14-13(6)20-23-21-14/h1-4H3
InChIKeyADYLQRROIHCOQN-UHFFFAOYSA-N
MW318.28 g/mol
LogP3.80
Rot. Bonds

About 10-tert-butyl-4,9-difluoro-5-methyl-[2,1,3]benzoxadiazolo[4,5-g][2,1,3]benzoxadiazole

10-tert-butyl-4,9-difluoro-5-methyl-[2,1,3]benzoxadiazolo[4,5-g][2,1,3]benzoxadiazole (PubChem CID 134454958) has the molecular formula C15H12F2N4O2 and a molecular weight of 318.28 g/mol. Its IUPAC name is 10-tert-butyl-4,9-difluoro-5-methyl-[2,1,3]benzoxadiazolo[4,5-g][2,1,3]benzoxadiazole.

Molecular Properties

Compound Name10-tert-butyl-4,9-difluoro-5-methyl-[2,1,3]benzoxadiazolo[4,5-g][2,1,3]benzoxadiazole
PubChem CID134454958
Molecular FormulaC15H12F2N4O2
Molecular Weight318.28 g/mol
Exact Mass318.09
IUPAC Name10-tert-butyl-4,9-difluoro-5-methyl-[2,1,3]benzoxadiazolo[4,5-g][2,1,3]benzoxadiazole
SMILESCc1c(F)c2c3nonc3c(C(C)(C)C)c(F)c2c2nonc12
InChIInChI=1S/C15H12F2N4O2/c1-5-9(16)6-7(12-11(5)18-22-19-12)10(17)8(15(2,3)4)14-13(6)20-23-21-14/h1-4H3
InChIKeyADYLQRROIHCOQN-UHFFFAOYSA-N
XLogP3.80
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-tert-butyl-4,9-difluoro-5-methyl-[2,1,3]benzoxadiazolo[4,5-g][2,1,3]benzoxadiazole?
The IUPAC name of 10-tert-butyl-4,9-difluoro-5-methyl-[2,1,3]benzoxadiazolo[4,5-g][2,1,3]benzoxadiazole (CID 134454958) is 10-tert-butyl-4,9-difluoro-5-methyl-[2,1,3]benzoxadiazolo[4,5-g][2,1,3]benzoxadiazole.
What is the SMILES notation for 10-tert-butyl-4,9-difluoro-5-methyl-[2,1,3]benzoxadiazolo[4,5-g][2,1,3]benzoxadiazole?
The canonical SMILES for 10-tert-butyl-4,9-difluoro-5-methyl-[2,1,3]benzoxadiazolo[4,5-g][2,1,3]benzoxadiazole is Cc1c(F)c2c3nonc3c(C(C)(C)C)c(F)c2c2nonc12.
What is the InChIKey of 10-tert-butyl-4,9-difluoro-5-methyl-[2,1,3]benzoxadiazolo[4,5-g][2,1,3]benzoxadiazole?
The InChIKey is ADYLQRROIHCOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N4O2/c1-5-9(16)6-7(12-11(5)18-22-19-12)10(17)8(15(2,3)4)14-13(6)20-23-21-14/h1-4H3.
What are the key properties of 10-tert-butyl-4,9-difluoro-5-methyl-[2,1,3]benzoxadiazolo[4,5-g][2,1,3]benzoxadiazole?
10-tert-butyl-4,9-difluoro-5-methyl-[2,1,3]benzoxadiazolo[4,5-g][2,1,3]benzoxadiazole has a molecular weight of 318.28 g/mol, XLogP of 3.80, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-tert-butyl-4,9-difluoro-5-methyl-[2,1,3]benzoxadiazolo[4,5-g][2,1,3]benzoxadiazole is sourced from PubChem (CID 134454958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).