2-(1,1,2,2,3,3,3-heptafluoropropyl)-3,1-benzoxazin-4-one

C11H4F7NO2 — CID 19389555

IUPAC2-(1,1,2,2,3,3,3-heptafluoropropyl)-3,1-benzoxazin-4-one
SMILESO=c1oc(C(F)(F)C(F)(F)C(F)(F)F)nc2ccccc12
InChIInChI=1S/C11H4F7NO2/c12-9(13,10(14,15)11(16,17)18)8-19-6-4-2-1-3-5(6)7(20)21-8/h1-4H
InChIKeyLEJAJVFLTGIPPE-UHFFFAOYSA-N
MW315.14 g/mol
LogP3.48
Rot. Bonds2

About 2-(1,1,2,2,3,3,3-heptafluoropropyl)-3,1-benzoxazin-4-one

2-(1,1,2,2,3,3,3-heptafluoropropyl)-3,1-benzoxazin-4-one (PubChem CID 19389555) has the molecular formula C11H4F7NO2 and a molecular weight of 315.14 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,3-heptafluoropropyl)-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,3-heptafluoropropyl)-3,1-benzoxazin-4-one
PubChem CID19389555
Molecular FormulaC11H4F7NO2
Molecular Weight315.14 g/mol
Exact Mass315.01
IUPAC Name2-(1,1,2,2,3,3,3-heptafluoropropyl)-3,1-benzoxazin-4-one
SMILESO=c1oc(C(F)(F)C(F)(F)C(F)(F)F)nc2ccccc12
InChIInChI=1S/C11H4F7NO2/c12-9(13,10(14,15)11(16,17)18)8-19-6-4-2-1-3-5(6)7(20)21-8/h1-4H
InChIKeyLEJAJVFLTGIPPE-UHFFFAOYSA-N
XLogP3.48
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.14
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-(1,1,2,2,3,3,3-heptafluoropropyl)-3,1-benzoxazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,3-heptafluoropropyl)-3,1-benzoxazin-4-one?
The IUPAC name of 2-(1,1,2,2,3,3,3-heptafluoropropyl)-3,1-benzoxazin-4-one (CID 19389555) is 2-(1,1,2,2,3,3,3-heptafluoropropyl)-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-(1,1,2,2,3,3,3-heptafluoropropyl)-3,1-benzoxazin-4-one?
The canonical SMILES for 2-(1,1,2,2,3,3,3-heptafluoropropyl)-3,1-benzoxazin-4-one is O=c1oc(C(F)(F)C(F)(F)C(F)(F)F)nc2ccccc12.
What is the InChIKey of 2-(1,1,2,2,3,3,3-heptafluoropropyl)-3,1-benzoxazin-4-one?
The InChIKey is LEJAJVFLTGIPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4F7NO2/c12-9(13,10(14,15)11(16,17)18)8-19-6-4-2-1-3-5(6)7(20)21-8/h1-4H.
What are the key properties of 2-(1,1,2,2,3,3,3-heptafluoropropyl)-3,1-benzoxazin-4-one?
2-(1,1,2,2,3,3,3-heptafluoropropyl)-3,1-benzoxazin-4-one has a molecular weight of 315.14 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,3-heptafluoropropyl)-3,1-benzoxazin-4-one is sourced from PubChem (CID 19389555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).