3-[(8-acetyl-2,2-difluoro-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile

C18H12F2N2O3 — CID 123763589

IUPAC3-[(8-acetyl-2,2-difluoro-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile
SMILESCC(=O)c1cccc2c1OC(F)(F)C(=O)N2Cc1cccc(C#N)c1
InChIInChI=1S/C18H12F2N2O3/c1-11(23)14-6-3-7-15-16(14)25-18(19,20)17(24)22(15)10-13-5-2-4-12(8-13)9-21/h2-8H,10H2,1H3
InChIKeyXHSKMBIVRUDQAI-UHFFFAOYSA-N
MW342.30 g/mol
LogP3.28
Rot. Bonds3

About 3-[(8-acetyl-2,2-difluoro-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile

3-[(8-acetyl-2,2-difluoro-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile (PubChem CID 123763589) has the molecular formula C18H12F2N2O3 and a molecular weight of 342.30 g/mol. Its IUPAC name is 3-[(8-acetyl-2,2-difluoro-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(8-acetyl-2,2-difluoro-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile
PubChem CID123763589
Molecular FormulaC18H12F2N2O3
Molecular Weight342.30 g/mol
Exact Mass342.08
IUPAC Name3-[(8-acetyl-2,2-difluoro-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile
SMILESCC(=O)c1cccc2c1OC(F)(F)C(=O)N2Cc1cccc(C#N)c1
InChIInChI=1S/C18H12F2N2O3/c1-11(23)14-6-3-7-15-16(14)25-18(19,20)17(24)22(15)10-13-5-2-4-12(8-13)9-21/h2-8H,10H2,1H3
InChIKeyXHSKMBIVRUDQAI-UHFFFAOYSA-N
XLogP3.28
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(8-acetyl-2,2-difluoro-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile?
The IUPAC name of 3-[(8-acetyl-2,2-difluoro-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile (CID 123763589) is 3-[(8-acetyl-2,2-difluoro-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(8-acetyl-2,2-difluoro-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(8-acetyl-2,2-difluoro-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile is CC(=O)c1cccc2c1OC(F)(F)C(=O)N2Cc1cccc(C#N)c1.
What is the InChIKey of 3-[(8-acetyl-2,2-difluoro-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile?
The InChIKey is XHSKMBIVRUDQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N2O3/c1-11(23)14-6-3-7-15-16(14)25-18(19,20)17(24)22(15)10-13-5-2-4-12(8-13)9-21/h2-8H,10H2,1H3.
What are the key properties of 3-[(8-acetyl-2,2-difluoro-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile?
3-[(8-acetyl-2,2-difluoro-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile has a molecular weight of 342.30 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8-acetyl-2,2-difluoro-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile is sourced from PubChem (CID 123763589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).