6,7,8-trifluoro-1H-3,1-benzoxazine-2,4-dione

C8H2F3NO3 — CID 63109413

IUPAC6,7,8-trifluoro-1H-3,1-benzoxazine-2,4-dione
SMILESO=c1[nH]c2c(F)c(F)c(F)cc2c(=O)o1
InChIInChI=1S/C8H2F3NO3/c9-3-1-2-6(5(11)4(3)10)12-8(14)15-7(2)13/h1H,(H,12,14)
InChIKeyZRBXDMXZVZOPFN-UHFFFAOYSA-N
MW217.10 g/mol
LogP0.90
Rot. Bonds

About 6,7,8-trifluoro-1H-3,1-benzoxazine-2,4-dione

6,7,8-trifluoro-1H-3,1-benzoxazine-2,4-dione (PubChem CID 63109413) has the molecular formula C8H2F3NO3 and a molecular weight of 217.10 g/mol. Its IUPAC name is 6,7,8-trifluoro-1H-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name6,7,8-trifluoro-1H-3,1-benzoxazine-2,4-dione
PubChem CID63109413
Molecular FormulaC8H2F3NO3
Molecular Weight217.10 g/mol
Exact Mass217.00
IUPAC Name6,7,8-trifluoro-1H-3,1-benzoxazine-2,4-dione
SMILESO=c1[nH]c2c(F)c(F)c(F)cc2c(=O)o1
InChIInChI=1S/C8H2F3NO3/c9-3-1-2-6(5(11)4(3)10)12-8(14)15-7(2)13/h1H,(H,12,14)
InChIKeyZRBXDMXZVZOPFN-UHFFFAOYSA-N
XLogP0.90
TPSA63.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.10
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7,8-trifluoro-1H-3,1-benzoxazine-2,4-dione?
The IUPAC name of 6,7,8-trifluoro-1H-3,1-benzoxazine-2,4-dione (CID 63109413) is 6,7,8-trifluoro-1H-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 6,7,8-trifluoro-1H-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 6,7,8-trifluoro-1H-3,1-benzoxazine-2,4-dione is O=c1[nH]c2c(F)c(F)c(F)cc2c(=O)o1.
What is the InChIKey of 6,7,8-trifluoro-1H-3,1-benzoxazine-2,4-dione?
The InChIKey is ZRBXDMXZVZOPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F3NO3/c9-3-1-2-6(5(11)4(3)10)12-8(14)15-7(2)13/h1H,(H,12,14).
What are the key properties of 6,7,8-trifluoro-1H-3,1-benzoxazine-2,4-dione?
6,7,8-trifluoro-1H-3,1-benzoxazine-2,4-dione has a molecular weight of 217.10 g/mol, XLogP of 0.90, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8-trifluoro-1H-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 63109413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).