5-(3-fluorophenyl)-3,3-dimethyl-2H-1,4-oxazin-6-one

C12H12FNO2 — CID 121003074

IUPAC5-(3-fluorophenyl)-3,3-dimethyl-2H-1,4-oxazin-6-one
SMILESCC1(C)COC(=O)C(c2cccc(F)c2)=N1
InChIInChI=1S/C12H12FNO2/c1-12(2)7-16-11(15)10(14-12)8-4-3-5-9(13)6-8/h3-6H,7H2,1-2H3
InChIKeyADQNRWJUNQDGRW-UHFFFAOYSA-N
MW221.23 g/mol
LogP1.95
Rot. Bonds1

About 5-(3-fluorophenyl)-3,3-dimethyl-2H-1,4-oxazin-6-one

5-(3-fluorophenyl)-3,3-dimethyl-2H-1,4-oxazin-6-one (PubChem CID 121003074) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-3,3-dimethyl-2H-1,4-oxazin-6-one.

Molecular Properties

Compound Name5-(3-fluorophenyl)-3,3-dimethyl-2H-1,4-oxazin-6-one
PubChem CID121003074
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Name5-(3-fluorophenyl)-3,3-dimethyl-2H-1,4-oxazin-6-one
SMILESCC1(C)COC(=O)C(c2cccc(F)c2)=N1
InChIInChI=1S/C12H12FNO2/c1-12(2)7-16-11(15)10(14-12)8-4-3-5-9(13)6-8/h3-6H,7H2,1-2H3
InChIKeyADQNRWJUNQDGRW-UHFFFAOYSA-N
XLogP1.95
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5(2H)-Oxazolone, 4-phenyl-2-(trifluoromethyl)-
CID 2740931
Benzeneacetic acid, alpha-diazo-, methyl ester
CID 53436974
Methyl 2-diazo-2-(2-fluorophenyl)acetate
CID 73062244
Methyl 2-diazo-2-(4-fluorophenyl)acetate
CID 74073861
ethyl (2E)-2-diazo-2-[4-(trifluoromethyl)phenyl]acetate
CID 101885738
Tert-butyl 2-diazo-2-(2-fluorophenyl)acetate
CID 125496707
Tert-butyl 2-diazo-2-(4-fluorophenyl)acetate
CID 135797330
Methyl 2-diazo-2-(3-fluorophenyl)acetate
CID 137292069
Ethyl 2-diazo-2-(4-fluorophenyl)acetate
CID 137300605
Methyl 2-methoxyimino-2-phenylacetate
CID 577152
Methoxyimino-phenylacetic acid, methyl ester
CID 9602710
4-Phenyl-2,2-bis(trifluoromethyl)-1,3-oxazol-5-one
CID 12534591

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-3,3-dimethyl-2H-1,4-oxazin-6-one?
The IUPAC name of 5-(3-fluorophenyl)-3,3-dimethyl-2H-1,4-oxazin-6-one (CID 121003074) is 5-(3-fluorophenyl)-3,3-dimethyl-2H-1,4-oxazin-6-one.
What is the SMILES notation for 5-(3-fluorophenyl)-3,3-dimethyl-2H-1,4-oxazin-6-one?
The canonical SMILES for 5-(3-fluorophenyl)-3,3-dimethyl-2H-1,4-oxazin-6-one is CC1(C)COC(=O)C(c2cccc(F)c2)=N1.
What is the InChIKey of 5-(3-fluorophenyl)-3,3-dimethyl-2H-1,4-oxazin-6-one?
The InChIKey is ADQNRWJUNQDGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2/c1-12(2)7-16-11(15)10(14-12)8-4-3-5-9(13)6-8/h3-6H,7H2,1-2H3.
What are the key properties of 5-(3-fluorophenyl)-3,3-dimethyl-2H-1,4-oxazin-6-one?
5-(3-fluorophenyl)-3,3-dimethyl-2H-1,4-oxazin-6-one has a molecular weight of 221.23 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-3,3-dimethyl-2H-1,4-oxazin-6-one is sourced from PubChem (CID 121003074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).