4-(2-fluoroethyl)-8-methoxy-6-methyl-1,4-benzoxazin-3-one

C12H14FNO3 — CID 89017858

IUPAC4-(2-fluoroethyl)-8-methoxy-6-methyl-1,4-benzoxazin-3-one
SMILESCOc1cc(C)cc2c1OCC(=O)N2CCF
InChIInChI=1S/C12H14FNO3/c1-8-5-9-12(10(6-8)16-2)17-7-11(15)14(9)4-3-13/h5-6H,3-4,7H2,1-2H3
InChIKeyNKOGSSRHCNHKEL-UHFFFAOYSA-N
MW239.25 g/mol
LogP1.70
Rot. Bonds3

About 4-(2-fluoroethyl)-8-methoxy-6-methyl-1,4-benzoxazin-3-one

4-(2-fluoroethyl)-8-methoxy-6-methyl-1,4-benzoxazin-3-one (PubChem CID 89017858) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is 4-(2-fluoroethyl)-8-methoxy-6-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(2-fluoroethyl)-8-methoxy-6-methyl-1,4-benzoxazin-3-one
PubChem CID89017858
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Name4-(2-fluoroethyl)-8-methoxy-6-methyl-1,4-benzoxazin-3-one
SMILESCOc1cc(C)cc2c1OCC(=O)N2CCF
InChIInChI=1S/C12H14FNO3/c1-8-5-9-12(10(6-8)16-2)17-7-11(15)14(9)4-3-13/h5-6H,3-4,7H2,1-2H3
InChIKeyNKOGSSRHCNHKEL-UHFFFAOYSA-N
XLogP1.70
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroethyl)-8-methoxy-6-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-(2-fluoroethyl)-8-methoxy-6-methyl-1,4-benzoxazin-3-one (CID 89017858) is 4-(2-fluoroethyl)-8-methoxy-6-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(2-fluoroethyl)-8-methoxy-6-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(2-fluoroethyl)-8-methoxy-6-methyl-1,4-benzoxazin-3-one is COc1cc(C)cc2c1OCC(=O)N2CCF.
What is the InChIKey of 4-(2-fluoroethyl)-8-methoxy-6-methyl-1,4-benzoxazin-3-one?
The InChIKey is NKOGSSRHCNHKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c1-8-5-9-12(10(6-8)16-2)17-7-11(15)14(9)4-3-13/h5-6H,3-4,7H2,1-2H3.
What are the key properties of 4-(2-fluoroethyl)-8-methoxy-6-methyl-1,4-benzoxazin-3-one?
4-(2-fluoroethyl)-8-methoxy-6-methyl-1,4-benzoxazin-3-one has a molecular weight of 239.25 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethyl)-8-methoxy-6-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 89017858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).