2-ethyl-1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one

C14H18FNO2 — CID 110639282

IUPAC2-ethyl-1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one
SMILESCCC(CC)C(=O)N1CCOc2ccc(F)cc21
InChIInChI=1S/C14H18FNO2/c1-3-10(4-2)14(17)16-7-8-18-13-6-5-11(15)9-12(13)16/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyYSKHQJZAAODOJH-UHFFFAOYSA-N
MW251.30 g/mol
LogP2.99
Rot. Bonds3

About 2-ethyl-1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one

2-ethyl-1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one (PubChem CID 110639282) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 2-ethyl-1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one
PubChem CID110639282
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name2-ethyl-1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one
SMILESCCC(CC)C(=O)N1CCOc2ccc(F)cc21
InChIInChI=1S/C14H18FNO2/c1-3-10(4-2)14(17)16-7-8-18-13-6-5-11(15)9-12(13)16/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyYSKHQJZAAODOJH-UHFFFAOYSA-N
XLogP2.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 110639273
6-fluoro-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
CID 91461591
1-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-ethylbutan-1-one
CID 82339400
1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propan-2-ol
CID 117236074
4-ethyl-6-fluoro-2,3-dihydro-1,4-benzoxazine
CID 89030466
(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-(2,3,4-trifluorophenyl)methanone
CID 110639332
1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(2-methoxyphenoxy)ethanone
CID 110639329
(3,5-dichloro-4-hydroxyphenyl)-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 11624297
1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3-fluorophenoxy)ethanone
CID 110714309
ethane;6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 145415820
1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3-methoxyphenyl)ethanone
CID 110714305
N-[2-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]benzamide
CID 110742366

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one?
The IUPAC name of 2-ethyl-1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one (CID 110639282) is 2-ethyl-1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one.
What is the SMILES notation for 2-ethyl-1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one?
The canonical SMILES for 2-ethyl-1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one is CCC(CC)C(=O)N1CCOc2ccc(F)cc21.
What is the InChIKey of 2-ethyl-1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one?
The InChIKey is YSKHQJZAAODOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-3-10(4-2)14(17)16-7-8-18-13-6-5-11(15)9-12(13)16/h5-6,9-10H,3-4,7-8H2,1-2H3.
What are the key properties of 2-ethyl-1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one?
2-ethyl-1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one has a molecular weight of 251.30 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one is sourced from PubChem (CID 110639282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).