1-(2-bromo-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-one

C13H16BrFO2 — CID 105090125

IUPAC1-(2-bromo-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-one
SMILESCC(C)(C)OCC(=O)Cc1cc(F)ccc1Br
InChIInChI=1S/C13H16BrFO2/c1-13(2,3)17-8-11(16)7-9-6-10(15)4-5-12(9)14/h4-6H,7-8H2,1-3H3
InChIKeyHPFOICFGDRBSJJ-UHFFFAOYSA-N
MW303.17 g/mol
LogP3.51
Rot. Bonds4

About 1-(2-bromo-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-one

1-(2-bromo-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 105090125) has the molecular formula C13H16BrFO2 and a molecular weight of 303.17 g/mol. Its IUPAC name is 1-(2-bromo-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-one.

Molecular Properties

Compound Name1-(2-bromo-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-one
PubChem CID105090125
Molecular FormulaC13H16BrFO2
Molecular Weight303.17 g/mol
Exact Mass302.03
IUPAC Name1-(2-bromo-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-one
SMILESCC(C)(C)OCC(=O)Cc1cc(F)ccc1Br
InChIInChI=1S/C13H16BrFO2/c1-13(2,3)17-8-11(16)7-9-6-10(15)4-5-12(9)14/h4-6H,7-8H2,1-3H3
InChIKeyHPFOICFGDRBSJJ-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.17
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-one?
The IUPAC name of 1-(2-bromo-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 105090125) is 1-(2-bromo-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-one.
What is the SMILES notation for 1-(2-bromo-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-one?
The canonical SMILES for 1-(2-bromo-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-one is CC(C)(C)OCC(=O)Cc1cc(F)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-one?
The InChIKey is HPFOICFGDRBSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO2/c1-13(2,3)17-8-11(16)7-9-6-10(15)4-5-12(9)14/h4-6H,7-8H2,1-3H3.
What are the key properties of 1-(2-bromo-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-one?
1-(2-bromo-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 303.17 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 105090125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).