1-bromo-3-(1-bromo-3-phenylmethoxypropan-2-yl)benzene

C16H16Br2O — CID 102940998

IUPAC1-bromo-3-(1-bromo-3-phenylmethoxypropan-2-yl)benzene
SMILESBrCC(COCc1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C16H16Br2O/c17-10-15(14-7-4-8-16(18)9-14)12-19-11-13-5-2-1-3-6-13/h1-9,15H,10-12H2
InChIKeyDUOUMLMPKRDCPR-UHFFFAOYSA-N
MW384.11 g/mol
LogP5.14
Rot. Bonds6

About 1-bromo-3-(1-bromo-3-phenylmethoxypropan-2-yl)benzene

1-bromo-3-(1-bromo-3-phenylmethoxypropan-2-yl)benzene (PubChem CID 102940998) has the molecular formula C16H16Br2O and a molecular weight of 384.11 g/mol. Its IUPAC name is 1-bromo-3-(1-bromo-3-phenylmethoxypropan-2-yl)benzene.

Molecular Properties

Compound Name1-bromo-3-(1-bromo-3-phenylmethoxypropan-2-yl)benzene
PubChem CID102940998
Molecular FormulaC16H16Br2O
Molecular Weight384.11 g/mol
Exact Mass381.96
IUPAC Name1-bromo-3-(1-bromo-3-phenylmethoxypropan-2-yl)benzene
SMILESBrCC(COCc1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C16H16Br2O/c17-10-15(14-7-4-8-16(18)9-14)12-19-11-13-5-2-1-3-6-13/h1-9,15H,10-12H2
InChIKeyDUOUMLMPKRDCPR-UHFFFAOYSA-N
XLogP5.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.11
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-bromo-2-phenylpropoxy)methyl]-3-chlorobenzene
CID 65124851
3-[(3-bromophenyl)methoxy]-2-phenylpropanoic acid
CID 82825431
2-(3-chlorophenyl)-3-phenylmethoxypropan-1-ol
CID 102940911
1-bromo-3-(2-bromo-1-phenylethyl)benzene
CID 151109917
1-(1-bromo-3-phenylmethoxypropan-2-yl)-2-methylbenzene
CID 102940983
2-(4-bromophenyl)-3-phenylmethoxypropan-1-amine
CID 102940584
2-(3-fluorophenyl)-3-phenylmethoxypropan-1-amine
CID 102940587
(2S)-2-(4-bromo-2-methylphenyl)-3-phenylmethoxypropan-1-ol
CID 118092700
1-[(3-bromophenyl)methylamino]-3-phenylmethoxypropan-2-ol
CID 61401206
1-[3-bromo-2-(3-bromophenyl)propyl]-3,5-dimethylbenzene
CID 79430352
2,2-dibromoethoxymethylbenzene
CID 14668834
[(E,2R)-5-bromo-2-methylpent-3-enoxy]methylbenzene
CID 135014115

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(1-bromo-3-phenylmethoxypropan-2-yl)benzene?
The IUPAC name of 1-bromo-3-(1-bromo-3-phenylmethoxypropan-2-yl)benzene (CID 102940998) is 1-bromo-3-(1-bromo-3-phenylmethoxypropan-2-yl)benzene.
What is the SMILES notation for 1-bromo-3-(1-bromo-3-phenylmethoxypropan-2-yl)benzene?
The canonical SMILES for 1-bromo-3-(1-bromo-3-phenylmethoxypropan-2-yl)benzene is BrCC(COCc1ccccc1)c1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-(1-bromo-3-phenylmethoxypropan-2-yl)benzene?
The InChIKey is DUOUMLMPKRDCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2O/c17-10-15(14-7-4-8-16(18)9-14)12-19-11-13-5-2-1-3-6-13/h1-9,15H,10-12H2.
What are the key properties of 1-bromo-3-(1-bromo-3-phenylmethoxypropan-2-yl)benzene?
1-bromo-3-(1-bromo-3-phenylmethoxypropan-2-yl)benzene has a molecular weight of 384.11 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(1-bromo-3-phenylmethoxypropan-2-yl)benzene is sourced from PubChem (CID 102940998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).