7-[5,6-bis(difluoromethyl)pyrazin-2-yl]-4,5-difluoro-3H-1,3-benzoxazol-2-one

C13H5F6N3O2 — CID 178072960

IUPAC7-[5,6-bis(difluoromethyl)pyrazin-2-yl]-4,5-difluoro-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2c(F)c(F)cc(-c3cnc(C(F)F)c(C(F)F)n3)c2o1
InChIInChI=1S/C13H5F6N3O2/c14-4-1-3(10-7(6(4)15)22-13(23)24-10)5-2-20-8(11(16)17)9(21-5)12(18)19/h1-2,11-12H,(H,22,23)
InChIKeyWTTFDNJYOJWFGT-UHFFFAOYSA-N
MW349.19 g/mol
LogP3.73
Rot. Bonds3

About 7-[5,6-bis(difluoromethyl)pyrazin-2-yl]-4,5-difluoro-3H-1,3-benzoxazol-2-one

7-[5,6-bis(difluoromethyl)pyrazin-2-yl]-4,5-difluoro-3H-1,3-benzoxazol-2-one (PubChem CID 178072960) has the molecular formula C13H5F6N3O2 and a molecular weight of 349.19 g/mol. Its IUPAC name is 7-[5,6-bis(difluoromethyl)pyrazin-2-yl]-4,5-difluoro-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name7-[5,6-bis(difluoromethyl)pyrazin-2-yl]-4,5-difluoro-3H-1,3-benzoxazol-2-one
PubChem CID178072960
Molecular FormulaC13H5F6N3O2
Molecular Weight349.19 g/mol
Exact Mass349.03
IUPAC Name7-[5,6-bis(difluoromethyl)pyrazin-2-yl]-4,5-difluoro-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2c(F)c(F)cc(-c3cnc(C(F)F)c(C(F)F)n3)c2o1
InChIInChI=1S/C13H5F6N3O2/c14-4-1-3(10-7(6(4)15)22-13(23)24-10)5-2-20-8(11(16)17)9(21-5)12(18)19/h1-2,11-12H,(H,22,23)
InChIKeyWTTFDNJYOJWFGT-UHFFFAOYSA-N
XLogP3.73
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[5,6-bis(difluoromethyl)pyrazin-2-yl]-4,5-difluoro-3H-1,3-benzoxazol-2-one?
The IUPAC name of 7-[5,6-bis(difluoromethyl)pyrazin-2-yl]-4,5-difluoro-3H-1,3-benzoxazol-2-one (CID 178072960) is 7-[5,6-bis(difluoromethyl)pyrazin-2-yl]-4,5-difluoro-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 7-[5,6-bis(difluoromethyl)pyrazin-2-yl]-4,5-difluoro-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 7-[5,6-bis(difluoromethyl)pyrazin-2-yl]-4,5-difluoro-3H-1,3-benzoxazol-2-one is O=c1[nH]c2c(F)c(F)cc(-c3cnc(C(F)F)c(C(F)F)n3)c2o1.
What is the InChIKey of 7-[5,6-bis(difluoromethyl)pyrazin-2-yl]-4,5-difluoro-3H-1,3-benzoxazol-2-one?
The InChIKey is WTTFDNJYOJWFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F6N3O2/c14-4-1-3(10-7(6(4)15)22-13(23)24-10)5-2-20-8(11(16)17)9(21-5)12(18)19/h1-2,11-12H,(H,22,23).
What are the key properties of 7-[5,6-bis(difluoromethyl)pyrazin-2-yl]-4,5-difluoro-3H-1,3-benzoxazol-2-one?
7-[5,6-bis(difluoromethyl)pyrazin-2-yl]-4,5-difluoro-3H-1,3-benzoxazol-2-one has a molecular weight of 349.19 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5,6-bis(difluoromethyl)pyrazin-2-yl]-4,5-difluoro-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 178072960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).