4,7-dimethyl-5,6-bis(trifluoromethyl)-2,1,3-benzoxadiazole

C10H6F6N2O — CID 89399704

IUPAC4,7-dimethyl-5,6-bis(trifluoromethyl)-2,1,3-benzoxadiazole
SMILESCc1c(C(F)(F)F)c(C(F)(F)F)c(C)c2nonc12
InChIInChI=1S/C10H6F6N2O/c1-3-5(9(11,12)13)6(10(14,15)16)4(2)8-7(3)17-19-18-8/h1-2H3
InChIKeyRPHCANXZLBDRJD-UHFFFAOYSA-N
MW284.16 g/mol
LogP3.88
Rot. Bonds

About 4,7-dimethyl-5,6-bis(trifluoromethyl)-2,1,3-benzoxadiazole

4,7-dimethyl-5,6-bis(trifluoromethyl)-2,1,3-benzoxadiazole (PubChem CID 89399704) has the molecular formula C10H6F6N2O and a molecular weight of 284.16 g/mol. Its IUPAC name is 4,7-dimethyl-5,6-bis(trifluoromethyl)-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4,7-dimethyl-5,6-bis(trifluoromethyl)-2,1,3-benzoxadiazole
PubChem CID89399704
Molecular FormulaC10H6F6N2O
Molecular Weight284.16 g/mol
Exact Mass284.04
IUPAC Name4,7-dimethyl-5,6-bis(trifluoromethyl)-2,1,3-benzoxadiazole
SMILESCc1c(C(F)(F)F)c(C(F)(F)F)c(C)c2nonc12
InChIInChI=1S/C10H6F6N2O/c1-3-5(9(11,12)13)6(10(14,15)16)4(2)8-7(3)17-19-18-8/h1-2H3
InChIKeyRPHCANXZLBDRJD-UHFFFAOYSA-N
XLogP3.88
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.16
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-5,6-bis(trifluoromethyl)-2,1,3-benzoxadiazole?
The IUPAC name of 4,7-dimethyl-5,6-bis(trifluoromethyl)-2,1,3-benzoxadiazole (CID 89399704) is 4,7-dimethyl-5,6-bis(trifluoromethyl)-2,1,3-benzoxadiazole.
What is the SMILES notation for 4,7-dimethyl-5,6-bis(trifluoromethyl)-2,1,3-benzoxadiazole?
The canonical SMILES for 4,7-dimethyl-5,6-bis(trifluoromethyl)-2,1,3-benzoxadiazole is Cc1c(C(F)(F)F)c(C(F)(F)F)c(C)c2nonc12.
What is the InChIKey of 4,7-dimethyl-5,6-bis(trifluoromethyl)-2,1,3-benzoxadiazole?
The InChIKey is RPHCANXZLBDRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F6N2O/c1-3-5(9(11,12)13)6(10(14,15)16)4(2)8-7(3)17-19-18-8/h1-2H3.
What are the key properties of 4,7-dimethyl-5,6-bis(trifluoromethyl)-2,1,3-benzoxadiazole?
4,7-dimethyl-5,6-bis(trifluoromethyl)-2,1,3-benzoxadiazole has a molecular weight of 284.16 g/mol, XLogP of 3.88, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-5,6-bis(trifluoromethyl)-2,1,3-benzoxadiazole is sourced from PubChem (CID 89399704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).