4,4-diethyl-7-fluoro-1H-3,1-benzoxazin-2-one

C12H14FNO2 — CID 141197906

IUPAC4,4-diethyl-7-fluoro-1H-3,1-benzoxazin-2-one
SMILESCCC1(CC)OC(=O)Nc2cc(F)ccc21
InChIInChI=1S/C12H14FNO2/c1-3-12(4-2)9-6-5-8(13)7-10(9)14-11(15)16-12/h5-7H,3-4H2,1-2H3,(H,14,15)
InChIKeyFMYMMKAADHQPCO-UHFFFAOYSA-N
MW223.25 g/mol
LogP3.40
Rot. Bonds2

About 4,4-diethyl-7-fluoro-1H-3,1-benzoxazin-2-one

4,4-diethyl-7-fluoro-1H-3,1-benzoxazin-2-one (PubChem CID 141197906) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is 4,4-diethyl-7-fluoro-1H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name4,4-diethyl-7-fluoro-1H-3,1-benzoxazin-2-one
PubChem CID141197906
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Name4,4-diethyl-7-fluoro-1H-3,1-benzoxazin-2-one
SMILESCCC1(CC)OC(=O)Nc2cc(F)ccc21
InChIInChI=1S/C12H14FNO2/c1-3-12(4-2)9-6-5-8(13)7-10(9)14-11(15)16-12/h5-7H,3-4H2,1-2H3,(H,14,15)
InChIKeyFMYMMKAADHQPCO-UHFFFAOYSA-N
XLogP3.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-fluoro-4,4-dipropyl-1H-3,1-benzoxazin-2-one
CID 143713981
3-amino-6-fluoro-3-methyl-1H-indol-2-one
CID 130059248
(3S)-3-amino-6-fluoro-3-methyl-1H-indol-2-one
CID 130731291
4,4-dipentyl-1H-3,1-benzoxazin-2-one
CID 70402861
6-fluoro-3',6'-dimethylspiro[1H-indole-3,9'-xanthene]-2-one
CID 14616674
6-fluorospiro[1H-indole-3,1'-cyclopropane]-2-one
CID 72698788
6-fluorospiro[1H-indole-3,1'-cyclopentane]-2-one
CID 67232508
3,3-diethyl-7-fluoro-4,5-dihydro-1H-1,5-benzodiazepin-2-one
CID 113308842
6-fluorospiro[1H-indole-3,1'-cyclohexane]-2-one
CID 69159711
2,2-diethyl-6-fluorospiro[3H-chromene-4,5'-imidazolidine]-2',4'-dione
CID 13036729
4-but-1-ynyl-4-ethyl-6-methyl-1H-3,1-benzoxazin-2-one
CID 54404435
7-methyl-4,4-di(propan-2-yl)-1H-3,1-benzoxazin-2-one
CID 161404840

Frequently Asked Questions

What is the IUPAC name of 4,4-diethyl-7-fluoro-1H-3,1-benzoxazin-2-one?
The IUPAC name of 4,4-diethyl-7-fluoro-1H-3,1-benzoxazin-2-one (CID 141197906) is 4,4-diethyl-7-fluoro-1H-3,1-benzoxazin-2-one.
What is the SMILES notation for 4,4-diethyl-7-fluoro-1H-3,1-benzoxazin-2-one?
The canonical SMILES for 4,4-diethyl-7-fluoro-1H-3,1-benzoxazin-2-one is CCC1(CC)OC(=O)Nc2cc(F)ccc21.
What is the InChIKey of 4,4-diethyl-7-fluoro-1H-3,1-benzoxazin-2-one?
The InChIKey is FMYMMKAADHQPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2/c1-3-12(4-2)9-6-5-8(13)7-10(9)14-11(15)16-12/h5-7H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 4,4-diethyl-7-fluoro-1H-3,1-benzoxazin-2-one?
4,4-diethyl-7-fluoro-1H-3,1-benzoxazin-2-one has a molecular weight of 223.25 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethyl-7-fluoro-1H-3,1-benzoxazin-2-one is sourced from PubChem (CID 141197906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).