1-[(3-bromo-2-phenylpropoxy)methyl]-3-chlorobenzene

C16H16BrClO — CID 65124851

IUPAC1-[(3-bromo-2-phenylpropoxy)methyl]-3-chlorobenzene
SMILESClc1cccc(COCC(CBr)c2ccccc2)c1
InChIInChI=1S/C16H16BrClO/c17-10-15(14-6-2-1-3-7-14)12-19-11-13-5-4-8-16(18)9-13/h1-9,15H,10-12H2
InChIKeyWRLTVDABAHSVIJ-UHFFFAOYSA-N
MW339.66 g/mol
LogP5.04
Rot. Bonds6

About 1-[(3-bromo-2-phenylpropoxy)methyl]-3-chlorobenzene

1-[(3-bromo-2-phenylpropoxy)methyl]-3-chlorobenzene (PubChem CID 65124851) has the molecular formula C16H16BrClO and a molecular weight of 339.66 g/mol. Its IUPAC name is 1-[(3-bromo-2-phenylpropoxy)methyl]-3-chlorobenzene.

Molecular Properties

Compound Name1-[(3-bromo-2-phenylpropoxy)methyl]-3-chlorobenzene
PubChem CID65124851
Molecular FormulaC16H16BrClO
Molecular Weight339.66 g/mol
Exact Mass338.01
IUPAC Name1-[(3-bromo-2-phenylpropoxy)methyl]-3-chlorobenzene
SMILESClc1cccc(COCC(CBr)c2ccccc2)c1
InChIInChI=1S/C16H16BrClO/c17-10-15(14-6-2-1-3-7-14)12-19-11-13-5-4-8-16(18)9-13/h1-9,15H,10-12H2
InChIKeyWRLTVDABAHSVIJ-UHFFFAOYSA-N
XLogP5.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.66
LogP ≤ 55.04
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-bromo-3-(1-bromo-3-phenylmethoxypropan-2-yl)benzene
CID 102940998
2-(3-chlorophenyl)-3-phenylmethoxypropan-1-ol
CID 102940911
2-[(3-chlorophenyl)methyl]-3-phenylmethoxypropan-1-amine
CID 102940409
1-(3-bromo-2-phenylpropoxy)-4-chloro-2-fluorobenzene
CID 114267870
1-chloro-3-(3-phenylbutyl)benzene
CID 173298175
3-[(3-chlorophenyl)methoxy]-2-methylpropane-1-sulfonyl chloride
CID 65130631
1-(1-bromo-3-phenylmethoxypropan-2-yl)-2-methylbenzene
CID 102940983
1-(3-bromo-2-phenylpropoxy)-3-ethylbenzene
CID 65016153
1-chloro-3-(2-chloro-2-phenylethyl)benzene
CID 4737542
1-(1-bromo-3-phenylpropan-2-yl)-4-chlorobenzene
CID 79434100
[1-bromo-3-(cyclopropylmethoxy)propan-2-yl]benzene
CID 65016411
1-[2-bromo-1-[(3-chlorophenyl)methoxy]ethyl]-2-methylbenzene
CID 65124818

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-2-phenylpropoxy)methyl]-3-chlorobenzene?
The IUPAC name of 1-[(3-bromo-2-phenylpropoxy)methyl]-3-chlorobenzene (CID 65124851) is 1-[(3-bromo-2-phenylpropoxy)methyl]-3-chlorobenzene.
What is the SMILES notation for 1-[(3-bromo-2-phenylpropoxy)methyl]-3-chlorobenzene?
The canonical SMILES for 1-[(3-bromo-2-phenylpropoxy)methyl]-3-chlorobenzene is Clc1cccc(COCC(CBr)c2ccccc2)c1.
What is the InChIKey of 1-[(3-bromo-2-phenylpropoxy)methyl]-3-chlorobenzene?
The InChIKey is WRLTVDABAHSVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClO/c17-10-15(14-6-2-1-3-7-14)12-19-11-13-5-4-8-16(18)9-13/h1-9,15H,10-12H2.
What are the key properties of 1-[(3-bromo-2-phenylpropoxy)methyl]-3-chlorobenzene?
1-[(3-bromo-2-phenylpropoxy)methyl]-3-chlorobenzene has a molecular weight of 339.66 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-2-phenylpropoxy)methyl]-3-chlorobenzene is sourced from PubChem (CID 65124851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).