4-[2-(4-fluorophenyl)-4-methyl-3,1-benzoxazin-4-yl]butan-2-one

C19H18FNO2 — CID 162416244

IUPAC4-[2-(4-fluorophenyl)-4-methyl-3,1-benzoxazin-4-yl]butan-2-one
SMILESCC(=O)CCC1(C)OC(c2ccc(F)cc2)=Nc2ccccc21
InChIInChI=1S/C19H18FNO2/c1-13(22)11-12-19(2)16-5-3-4-6-17(16)21-18(23-19)14-7-9-15(20)10-8-14/h3-10H,11-12H2,1-2H3
InChIKeyURKOAVKKWNJBGJ-UHFFFAOYSA-N
MW311.36 g/mol
LogP4.52
Rot. Bonds4

About 4-[2-(4-fluorophenyl)-4-methyl-3,1-benzoxazin-4-yl]butan-2-one

4-[2-(4-fluorophenyl)-4-methyl-3,1-benzoxazin-4-yl]butan-2-one (PubChem CID 162416244) has the molecular formula C19H18FNO2 and a molecular weight of 311.36 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)-4-methyl-3,1-benzoxazin-4-yl]butan-2-one.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)-4-methyl-3,1-benzoxazin-4-yl]butan-2-one
PubChem CID162416244
Molecular FormulaC19H18FNO2
Molecular Weight311.36 g/mol
Exact Mass311.13
IUPAC Name4-[2-(4-fluorophenyl)-4-methyl-3,1-benzoxazin-4-yl]butan-2-one
SMILESCC(=O)CCC1(C)OC(c2ccc(F)cc2)=Nc2ccccc21
InChIInChI=1S/C19H18FNO2/c1-13(22)11-12-19(2)16-5-3-4-6-17(16)21-18(23-19)14-7-9-15(20)10-8-14/h3-10H,11-12H2,1-2H3
InChIKeyURKOAVKKWNJBGJ-UHFFFAOYSA-N
XLogP4.52
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)-4-methyl-3,1-benzoxazin-4-yl]butan-2-one?
The IUPAC name of 4-[2-(4-fluorophenyl)-4-methyl-3,1-benzoxazin-4-yl]butan-2-one (CID 162416244) is 4-[2-(4-fluorophenyl)-4-methyl-3,1-benzoxazin-4-yl]butan-2-one.
What is the SMILES notation for 4-[2-(4-fluorophenyl)-4-methyl-3,1-benzoxazin-4-yl]butan-2-one?
The canonical SMILES for 4-[2-(4-fluorophenyl)-4-methyl-3,1-benzoxazin-4-yl]butan-2-one is CC(=O)CCC1(C)OC(c2ccc(F)cc2)=Nc2ccccc21.
What is the InChIKey of 4-[2-(4-fluorophenyl)-4-methyl-3,1-benzoxazin-4-yl]butan-2-one?
The InChIKey is URKOAVKKWNJBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO2/c1-13(22)11-12-19(2)16-5-3-4-6-17(16)21-18(23-19)14-7-9-15(20)10-8-14/h3-10H,11-12H2,1-2H3.
What are the key properties of 4-[2-(4-fluorophenyl)-4-methyl-3,1-benzoxazin-4-yl]butan-2-one?
4-[2-(4-fluorophenyl)-4-methyl-3,1-benzoxazin-4-yl]butan-2-one has a molecular weight of 311.36 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)-4-methyl-3,1-benzoxazin-4-yl]butan-2-one is sourced from PubChem (CID 162416244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).