2,2-difluoro-8-(2-fluoro-1-hydroxyethyl)-4H-1,4-benzoxazin-3-one

C10H8F3NO3 — CID 123819481

IUPAC2,2-difluoro-8-(2-fluoro-1-hydroxyethyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2cccc(C(O)CF)c2OC1(F)F
InChIInChI=1S/C10H8F3NO3/c11-4-7(15)5-2-1-3-6-8(5)17-10(12,13)9(16)14-6/h1-3,7,15H,4H2,(H,14,16)
InChIKeyOEBUYONNCHQCFG-UHFFFAOYSA-N
MW247.17 g/mol
LogP1.61
Rot. Bonds2

About 2,2-difluoro-8-(2-fluoro-1-hydroxyethyl)-4H-1,4-benzoxazin-3-one

2,2-difluoro-8-(2-fluoro-1-hydroxyethyl)-4H-1,4-benzoxazin-3-one (PubChem CID 123819481) has the molecular formula C10H8F3NO3 and a molecular weight of 247.17 g/mol. Its IUPAC name is 2,2-difluoro-8-(2-fluoro-1-hydroxyethyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,2-difluoro-8-(2-fluoro-1-hydroxyethyl)-4H-1,4-benzoxazin-3-one
PubChem CID123819481
Molecular FormulaC10H8F3NO3
Molecular Weight247.17 g/mol
Exact Mass247.05
IUPAC Name2,2-difluoro-8-(2-fluoro-1-hydroxyethyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2cccc(C(O)CF)c2OC1(F)F
InChIInChI=1S/C10H8F3NO3/c11-4-7(15)5-2-1-3-6-8(5)17-10(12,13)9(16)14-6/h1-3,7,15H,4H2,(H,14,16)
InChIKeyOEBUYONNCHQCFG-UHFFFAOYSA-N
XLogP1.61
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.17
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-8-(2-fluoro-1-hydroxyethyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2,2-difluoro-8-(2-fluoro-1-hydroxyethyl)-4H-1,4-benzoxazin-3-one (CID 123819481) is 2,2-difluoro-8-(2-fluoro-1-hydroxyethyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,2-difluoro-8-(2-fluoro-1-hydroxyethyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2,2-difluoro-8-(2-fluoro-1-hydroxyethyl)-4H-1,4-benzoxazin-3-one is O=C1Nc2cccc(C(O)CF)c2OC1(F)F.
What is the InChIKey of 2,2-difluoro-8-(2-fluoro-1-hydroxyethyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is OEBUYONNCHQCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO3/c11-4-7(15)5-2-1-3-6-8(5)17-10(12,13)9(16)14-6/h1-3,7,15H,4H2,(H,14,16).
What are the key properties of 2,2-difluoro-8-(2-fluoro-1-hydroxyethyl)-4H-1,4-benzoxazin-3-one?
2,2-difluoro-8-(2-fluoro-1-hydroxyethyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 247.17 g/mol, XLogP of 1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-8-(2-fluoro-1-hydroxyethyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 123819481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).