1-(5-bromo-2-fluoroanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol

C13H19BrFNO2 — CID 54938772

IUPAC1-(5-bromo-2-fluoroanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
SMILESCC(C)(C)OCC(O)CNc1cc(Br)ccc1F
InChIInChI=1S/C13H19BrFNO2/c1-13(2,3)18-8-10(17)7-16-12-6-9(14)4-5-11(12)15/h4-6,10,16-17H,7-8H2,1-3H3
InChIKeyGEHWUKYPGUSZCJ-UHFFFAOYSA-N
MW320.20 g/mol
LogP3.18
Rot. Bonds5

About 1-(5-bromo-2-fluoroanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol

1-(5-bromo-2-fluoroanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (PubChem CID 54938772) has the molecular formula C13H19BrFNO2 and a molecular weight of 320.20 g/mol. Its IUPAC name is 1-(5-bromo-2-fluoroanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.

Molecular Properties

Compound Name1-(5-bromo-2-fluoroanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
PubChem CID54938772
Molecular FormulaC13H19BrFNO2
Molecular Weight320.20 g/mol
Exact Mass319.06
IUPAC Name1-(5-bromo-2-fluoroanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
SMILESCC(C)(C)OCC(O)CNc1cc(Br)ccc1F
InChIInChI=1S/C13H19BrFNO2/c1-13(2,3)18-8-10(17)7-16-12-6-9(14)4-5-11(12)15/h4-6,10,16-17H,7-8H2,1-3H3
InChIKeyGEHWUKYPGUSZCJ-UHFFFAOYSA-N
XLogP3.18
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.20
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluoroanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The IUPAC name of 1-(5-bromo-2-fluoroanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (CID 54938772) is 1-(5-bromo-2-fluoroanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.
What is the SMILES notation for 1-(5-bromo-2-fluoroanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The canonical SMILES for 1-(5-bromo-2-fluoroanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is CC(C)(C)OCC(O)CNc1cc(Br)ccc1F.
What is the InChIKey of 1-(5-bromo-2-fluoroanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The InChIKey is GEHWUKYPGUSZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFNO2/c1-13(2,3)18-8-10(17)7-16-12-6-9(14)4-5-11(12)15/h4-6,10,16-17H,7-8H2,1-3H3.
What are the key properties of 1-(5-bromo-2-fluoroanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
1-(5-bromo-2-fluoroanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol has a molecular weight of 320.20 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluoroanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is sourced from PubChem (CID 54938772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).