6-[(2,4-difluorophenoxy)methyl]-4H-1,4-benzoxazin-3-one

C15H11F2NO3 — CID 127032032

IUPAC6-[(2,4-difluorophenoxy)methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(COc3ccc(F)cc3F)cc2N1
InChIInChI=1S/C15H11F2NO3/c16-10-2-4-13(11(17)6-10)20-7-9-1-3-14-12(5-9)18-15(19)8-21-14/h1-6H,7-8H2,(H,18,19)
InChIKeyGGSWEJYRPYDMKC-UHFFFAOYSA-N
MW291.25 g/mol
LogP2.87
Rot. Bonds3

About 6-[(2,4-difluorophenoxy)methyl]-4H-1,4-benzoxazin-3-one

6-[(2,4-difluorophenoxy)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 127032032) has the molecular formula C15H11F2NO3 and a molecular weight of 291.25 g/mol. Its IUPAC name is 6-[(2,4-difluorophenoxy)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(2,4-difluorophenoxy)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID127032032
Molecular FormulaC15H11F2NO3
Molecular Weight291.25 g/mol
Exact Mass291.07
IUPAC Name6-[(2,4-difluorophenoxy)methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(COc3ccc(F)cc3F)cc2N1
InChIInChI=1S/C15H11F2NO3/c16-10-2-4-13(11(17)6-10)20-7-9-1-3-14-12(5-9)18-15(19)8-21-14/h1-6H,7-8H2,(H,18,19)
InChIKeyGGSWEJYRPYDMKC-UHFFFAOYSA-N
XLogP2.87
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-difluorophenoxy)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(2,4-difluorophenoxy)methyl]-4H-1,4-benzoxazin-3-one (CID 127032032) is 6-[(2,4-difluorophenoxy)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(2,4-difluorophenoxy)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(2,4-difluorophenoxy)methyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(COc3ccc(F)cc3F)cc2N1.
What is the InChIKey of 6-[(2,4-difluorophenoxy)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is GGSWEJYRPYDMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2NO3/c16-10-2-4-13(11(17)6-10)20-7-9-1-3-14-12(5-9)18-15(19)8-21-14/h1-6H,7-8H2,(H,18,19).
What are the key properties of 6-[(2,4-difluorophenoxy)methyl]-4H-1,4-benzoxazin-3-one?
6-[(2,4-difluorophenoxy)methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 291.25 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4-difluorophenoxy)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 127032032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).