2,2-difluoro-6-propan-2-yl-4H-1,4-benzoxazin-3-one

C11H11F2NO2 — CID 58215878

IUPAC2,2-difluoro-6-propan-2-yl-4H-1,4-benzoxazin-3-one
SMILESCC(C)c1ccc2c(c1)NC(=O)C(F)(F)O2
InChIInChI=1S/C11H11F2NO2/c1-6(2)7-3-4-9-8(5-7)14-10(15)11(12,13)16-9/h3-6H,1-2H3,(H,14,15)
InChIKeySUNJRAIUGHJJCT-UHFFFAOYSA-N
MW227.21 g/mol
LogP2.73
Rot. Bonds1

About 2,2-difluoro-6-propan-2-yl-4H-1,4-benzoxazin-3-one

2,2-difluoro-6-propan-2-yl-4H-1,4-benzoxazin-3-one (PubChem CID 58215878) has the molecular formula C11H11F2NO2 and a molecular weight of 227.21 g/mol. Its IUPAC name is 2,2-difluoro-6-propan-2-yl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,2-difluoro-6-propan-2-yl-4H-1,4-benzoxazin-3-one
PubChem CID58215878
Molecular FormulaC11H11F2NO2
Molecular Weight227.21 g/mol
Exact Mass227.08
IUPAC Name2,2-difluoro-6-propan-2-yl-4H-1,4-benzoxazin-3-one
SMILESCC(C)c1ccc2c(c1)NC(=O)C(F)(F)O2
InChIInChI=1S/C11H11F2NO2/c1-6(2)7-3-4-9-8(5-7)14-10(15)11(12,13)16-9/h3-6H,1-2H3,(H,14,15)
InChIKeySUNJRAIUGHJJCT-UHFFFAOYSA-N
XLogP2.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.21
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-6-propan-2-yl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2,2-difluoro-6-propan-2-yl-4H-1,4-benzoxazin-3-one (CID 58215878) is 2,2-difluoro-6-propan-2-yl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,2-difluoro-6-propan-2-yl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2,2-difluoro-6-propan-2-yl-4H-1,4-benzoxazin-3-one is CC(C)c1ccc2c(c1)NC(=O)C(F)(F)O2.
What is the InChIKey of 2,2-difluoro-6-propan-2-yl-4H-1,4-benzoxazin-3-one?
The InChIKey is SUNJRAIUGHJJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO2/c1-6(2)7-3-4-9-8(5-7)14-10(15)11(12,13)16-9/h3-6H,1-2H3,(H,14,15).
What are the key properties of 2,2-difluoro-6-propan-2-yl-4H-1,4-benzoxazin-3-one?
2,2-difluoro-6-propan-2-yl-4H-1,4-benzoxazin-3-one has a molecular weight of 227.21 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-6-propan-2-yl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 58215878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).