2-(3-bromo-4-fluorophenyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone

C16H13BrFNO2 — CID 116550272

IUPAC2-(3-bromo-4-fluorophenyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone
SMILESO=C(Cc1ccc(F)c(Br)c1)C1CNc2ccccc2O1
InChIInChI=1S/C16H13BrFNO2/c17-11-7-10(5-6-12(11)18)8-14(20)16-9-19-13-3-1-2-4-15(13)21-16/h1-7,16,19H,8-9H2
InChIKeyAAEAAIMCNRNBTG-UHFFFAOYSA-N
MW350.19 g/mol
LogP3.57
Rot. Bonds3

About 2-(3-bromo-4-fluorophenyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone

2-(3-bromo-4-fluorophenyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone (PubChem CID 116550272) has the molecular formula C16H13BrFNO2 and a molecular weight of 350.19 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone
PubChem CID116550272
Molecular FormulaC16H13BrFNO2
Molecular Weight350.19 g/mol
Exact Mass349.01
IUPAC Name2-(3-bromo-4-fluorophenyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone
SMILESO=C(Cc1ccc(F)c(Br)c1)C1CNc2ccccc2O1
InChIInChI=1S/C16H13BrFNO2/c17-11-7-10(5-6-12(11)18)8-14(20)16-9-19-13-3-1-2-4-15(13)21-16/h1-7,16,19H,8-9H2
InChIKeyAAEAAIMCNRNBTG-UHFFFAOYSA-N
XLogP3.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.19
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone (CID 116550272) is 2-(3-bromo-4-fluorophenyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone is O=C(Cc1ccc(F)c(Br)c1)C1CNc2ccccc2O1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone?
The InChIKey is AAEAAIMCNRNBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNO2/c17-11-7-10(5-6-12(11)18)8-14(20)16-9-19-13-3-1-2-4-15(13)21-16/h1-7,16,19H,8-9H2.
What are the key properties of 2-(3-bromo-4-fluorophenyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone?
2-(3-bromo-4-fluorophenyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone has a molecular weight of 350.19 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone is sourced from PubChem (CID 116550272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).