1-bromo-2-[2-[(2-fluorophenyl)methoxy]-1-iodopropan-2-yl]benzene

C16H15BrFIO — CID 114774177

IUPAC1-bromo-2-[2-[(2-fluorophenyl)methoxy]-1-iodopropan-2-yl]benzene
SMILESCC(CI)(OCc1ccccc1F)c1ccccc1Br
InChIInChI=1S/C16H15BrFIO/c1-16(11-19,13-7-3-4-8-14(13)17)20-10-12-6-2-5-9-15(12)18/h2-9H,10-11H2,1H3
InChIKeySWIQKFBTKFYUBQ-UHFFFAOYSA-N
MW449.10 g/mol
LogP5.46
Rot. Bonds5

About 1-bromo-2-[2-[(2-fluorophenyl)methoxy]-1-iodopropan-2-yl]benzene

1-bromo-2-[2-[(2-fluorophenyl)methoxy]-1-iodopropan-2-yl]benzene (PubChem CID 114774177) has the molecular formula C16H15BrFIO and a molecular weight of 449.10 g/mol. Its IUPAC name is 1-bromo-2-[2-[(2-fluorophenyl)methoxy]-1-iodopropan-2-yl]benzene.

Molecular Properties

Compound Name1-bromo-2-[2-[(2-fluorophenyl)methoxy]-1-iodopropan-2-yl]benzene
PubChem CID114774177
Molecular FormulaC16H15BrFIO
Molecular Weight449.10 g/mol
Exact Mass447.93
IUPAC Name1-bromo-2-[2-[(2-fluorophenyl)methoxy]-1-iodopropan-2-yl]benzene
SMILESCC(CI)(OCc1ccccc1F)c1ccccc1Br
InChIInChI=1S/C16H15BrFIO/c1-16(11-19,13-7-3-4-8-14(13)17)20-10-12-6-2-5-9-15(12)18/h2-9H,10-11H2,1H3
InChIKeySWIQKFBTKFYUBQ-UHFFFAOYSA-N
XLogP5.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.10
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[2-[(2-fluorophenyl)methoxy]-1-iodopropan-2-yl]benzene?
The IUPAC name of 1-bromo-2-[2-[(2-fluorophenyl)methoxy]-1-iodopropan-2-yl]benzene (CID 114774177) is 1-bromo-2-[2-[(2-fluorophenyl)methoxy]-1-iodopropan-2-yl]benzene.
What is the SMILES notation for 1-bromo-2-[2-[(2-fluorophenyl)methoxy]-1-iodopropan-2-yl]benzene?
The canonical SMILES for 1-bromo-2-[2-[(2-fluorophenyl)methoxy]-1-iodopropan-2-yl]benzene is CC(CI)(OCc1ccccc1F)c1ccccc1Br.
What is the InChIKey of 1-bromo-2-[2-[(2-fluorophenyl)methoxy]-1-iodopropan-2-yl]benzene?
The InChIKey is SWIQKFBTKFYUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFIO/c1-16(11-19,13-7-3-4-8-14(13)17)20-10-12-6-2-5-9-15(12)18/h2-9H,10-11H2,1H3.
What are the key properties of 1-bromo-2-[2-[(2-fluorophenyl)methoxy]-1-iodopropan-2-yl]benzene?
1-bromo-2-[2-[(2-fluorophenyl)methoxy]-1-iodopropan-2-yl]benzene has a molecular weight of 449.10 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[2-[(2-fluorophenyl)methoxy]-1-iodopropan-2-yl]benzene is sourced from PubChem (CID 114774177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).