5,6,7,8-tetrafluoro-2-methyl-3,1-benzoxazin-4-one

C9H3F4NO2 — CID 171649571

IUPAC5,6,7,8-tetrafluoro-2-methyl-3,1-benzoxazin-4-one
SMILESCc1nc2c(F)c(F)c(F)c(F)c2c(=O)o1
InChIInChI=1S/C9H3F4NO2/c1-2-14-8-3(9(15)16-2)4(10)5(11)6(12)7(8)13/h1H3
InChIKeyBJXHRINNMGRINM-UHFFFAOYSA-N
MW233.12 g/mol
LogP2.05
Rot. Bonds

About 5,6,7,8-tetrafluoro-2-methyl-3,1-benzoxazin-4-one

5,6,7,8-tetrafluoro-2-methyl-3,1-benzoxazin-4-one (PubChem CID 171649571) has the molecular formula C9H3F4NO2 and a molecular weight of 233.12 g/mol. Its IUPAC name is 5,6,7,8-tetrafluoro-2-methyl-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name5,6,7,8-tetrafluoro-2-methyl-3,1-benzoxazin-4-one
PubChem CID171649571
Molecular FormulaC9H3F4NO2
Molecular Weight233.12 g/mol
Exact Mass233.01
IUPAC Name5,6,7,8-tetrafluoro-2-methyl-3,1-benzoxazin-4-one
SMILESCc1nc2c(F)c(F)c(F)c(F)c2c(=O)o1
InChIInChI=1S/C9H3F4NO2/c1-2-14-8-3(9(15)16-2)4(10)5(11)6(12)7(8)13/h1H3
InChIKeyBJXHRINNMGRINM-UHFFFAOYSA-N
XLogP2.05
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.12
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetrafluoro-2-methyl-3,1-benzoxazin-4-one?
The IUPAC name of 5,6,7,8-tetrafluoro-2-methyl-3,1-benzoxazin-4-one (CID 171649571) is 5,6,7,8-tetrafluoro-2-methyl-3,1-benzoxazin-4-one.
What is the SMILES notation for 5,6,7,8-tetrafluoro-2-methyl-3,1-benzoxazin-4-one?
The canonical SMILES for 5,6,7,8-tetrafluoro-2-methyl-3,1-benzoxazin-4-one is Cc1nc2c(F)c(F)c(F)c(F)c2c(=O)o1.
What is the InChIKey of 5,6,7,8-tetrafluoro-2-methyl-3,1-benzoxazin-4-one?
The InChIKey is BJXHRINNMGRINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F4NO2/c1-2-14-8-3(9(15)16-2)4(10)5(11)6(12)7(8)13/h1H3.
What are the key properties of 5,6,7,8-tetrafluoro-2-methyl-3,1-benzoxazin-4-one?
5,6,7,8-tetrafluoro-2-methyl-3,1-benzoxazin-4-one has a molecular weight of 233.12 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetrafluoro-2-methyl-3,1-benzoxazin-4-one is sourced from PubChem (CID 171649571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).