1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3-fluorophenoxy)ethanone

C16H13F2NO3 — CID 110714309

IUPAC1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3-fluorophenoxy)ethanone
SMILESO=C(COc1cccc(F)c1)N1CCOc2ccc(F)cc21
InChIInChI=1S/C16H13F2NO3/c17-11-2-1-3-13(8-11)22-10-16(20)19-6-7-21-15-5-4-12(18)9-14(15)19/h1-5,8-9H,6-7,10H2
InChIKeyVSNDNDILONQKTK-UHFFFAOYSA-N
MW305.28 g/mol
LogP2.77
Rot. Bonds3

About 1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3-fluorophenoxy)ethanone

1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3-fluorophenoxy)ethanone (PubChem CID 110714309) has the molecular formula C16H13F2NO3 and a molecular weight of 305.28 g/mol. Its IUPAC name is 1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3-fluorophenoxy)ethanone
PubChem CID110714309
Molecular FormulaC16H13F2NO3
Molecular Weight305.28 g/mol
Exact Mass305.09
IUPAC Name1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3-fluorophenoxy)ethanone
SMILESO=C(COc1cccc(F)c1)N1CCOc2ccc(F)cc21
InChIInChI=1S/C16H13F2NO3/c17-11-2-1-3-13(8-11)22-10-16(20)19-6-7-21-15-5-4-12(18)9-14(15)19/h1-5,8-9H,6-7,10H2
InChIKeyVSNDNDILONQKTK-UHFFFAOYSA-N
XLogP2.77
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3-fluorophenoxy)ethanone?
The IUPAC name of 1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3-fluorophenoxy)ethanone (CID 110714309) is 1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3-fluorophenoxy)ethanone.
What is the SMILES notation for 1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3-fluorophenoxy)ethanone?
The canonical SMILES for 1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3-fluorophenoxy)ethanone is O=C(COc1cccc(F)c1)N1CCOc2ccc(F)cc21.
What is the InChIKey of 1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3-fluorophenoxy)ethanone?
The InChIKey is VSNDNDILONQKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO3/c17-11-2-1-3-13(8-11)22-10-16(20)19-6-7-21-15-5-4-12(18)9-14(15)19/h1-5,8-9H,6-7,10H2.
What are the key properties of 1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3-fluorophenoxy)ethanone?
1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3-fluorophenoxy)ethanone has a molecular weight of 305.28 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3-fluorophenoxy)ethanone is sourced from PubChem (CID 110714309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).