6-fluoro-2-methyl-2-(2,4,6-trimethylphenyl)-1H-3,1-benzoxazin-4-one

C18H18FNO2 — CID 101409675

IUPAC6-fluoro-2-methyl-2-(2,4,6-trimethylphenyl)-1H-3,1-benzoxazin-4-one
SMILESCc1cc(C)c(C2(C)Nc3ccc(F)cc3C(=O)O2)c(C)c1
InChIInChI=1S/C18H18FNO2/c1-10-7-11(2)16(12(3)8-10)18(4)20-15-6-5-13(19)9-14(15)17(21)22-18/h5-9,20H,1-4H3
InChIKeyUPHCVARXNMDWNX-UHFFFAOYSA-N
MW299.35 g/mol
LogP4.21
Rot. Bonds1

About 6-fluoro-2-methyl-2-(2,4,6-trimethylphenyl)-1H-3,1-benzoxazin-4-one

6-fluoro-2-methyl-2-(2,4,6-trimethylphenyl)-1H-3,1-benzoxazin-4-one (PubChem CID 101409675) has the molecular formula C18H18FNO2 and a molecular weight of 299.35 g/mol. Its IUPAC name is 6-fluoro-2-methyl-2-(2,4,6-trimethylphenyl)-1H-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name6-fluoro-2-methyl-2-(2,4,6-trimethylphenyl)-1H-3,1-benzoxazin-4-one
PubChem CID101409675
Molecular FormulaC18H18FNO2
Molecular Weight299.35 g/mol
Exact Mass299.13
IUPAC Name6-fluoro-2-methyl-2-(2,4,6-trimethylphenyl)-1H-3,1-benzoxazin-4-one
SMILESCc1cc(C)c(C2(C)Nc3ccc(F)cc3C(=O)O2)c(C)c1
InChIInChI=1S/C18H18FNO2/c1-10-7-11(2)16(12(3)8-10)18(4)20-15-6-5-13(19)9-14(15)17(21)22-18/h5-9,20H,1-4H3
InChIKeyUPHCVARXNMDWNX-UHFFFAOYSA-N
XLogP4.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-fluoro-2-methylphenyl)-1,3,5-trimethylbenzene
CID 91665782
4,6-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 70425072
3-(aminomethyl)-6-fluoro-3-methyl-4H-isochromen-1-one
CID 165442040
(3E)-3-(4-bromo-5,5-dimethylfuran-2-ylidene)-5-fluoro-1H-indol-2-one
CID 58926327
7-fluoro-3,3,4,4-tetramethyl-1,5-dihydro-1,5-benzodiazepin-2-one
CID 79291567
5-fluoro-1,3-dimethylfluoren-9-one
CID 82579551
7-fluoro-4,4-dimethylisochromene-1,3-dione
CID 21428655
benzene;5-fluoroisoindole-1,3-dione
CID 174849792
6-fluoro-3-methyl-3-(methylaminomethyl)-4H-isochromen-1-one
CID 165442209
2-(4-fluorophenyl)-2-methyl-3H-1,3-benzoxazin-4-one
CID 23821936
2,6-bis(2,4,6-trimethylphenyl)benzenethiolate;ruthenium(1+);tris(4-fluorophenyl)phosphanium
CID 177429030
6-fluoro-3-methyl-1-oxo-4H-isochromene-3-carbaldehyde
CID 165441892

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-methyl-2-(2,4,6-trimethylphenyl)-1H-3,1-benzoxazin-4-one?
The IUPAC name of 6-fluoro-2-methyl-2-(2,4,6-trimethylphenyl)-1H-3,1-benzoxazin-4-one (CID 101409675) is 6-fluoro-2-methyl-2-(2,4,6-trimethylphenyl)-1H-3,1-benzoxazin-4-one.
What is the SMILES notation for 6-fluoro-2-methyl-2-(2,4,6-trimethylphenyl)-1H-3,1-benzoxazin-4-one?
The canonical SMILES for 6-fluoro-2-methyl-2-(2,4,6-trimethylphenyl)-1H-3,1-benzoxazin-4-one is Cc1cc(C)c(C2(C)Nc3ccc(F)cc3C(=O)O2)c(C)c1.
What is the InChIKey of 6-fluoro-2-methyl-2-(2,4,6-trimethylphenyl)-1H-3,1-benzoxazin-4-one?
The InChIKey is UPHCVARXNMDWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO2/c1-10-7-11(2)16(12(3)8-10)18(4)20-15-6-5-13(19)9-14(15)17(21)22-18/h5-9,20H,1-4H3.
What are the key properties of 6-fluoro-2-methyl-2-(2,4,6-trimethylphenyl)-1H-3,1-benzoxazin-4-one?
6-fluoro-2-methyl-2-(2,4,6-trimethylphenyl)-1H-3,1-benzoxazin-4-one has a molecular weight of 299.35 g/mol, XLogP of 4.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-methyl-2-(2,4,6-trimethylphenyl)-1H-3,1-benzoxazin-4-one is sourced from PubChem (CID 101409675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).