1-bromo-4-[1-chloro-3-(2-methoxyphenyl)propan-2-yl]benzene

C16H16BrClO — CID 79434338

IUPAC1-bromo-4-[1-chloro-3-(2-methoxyphenyl)propan-2-yl]benzene
SMILESCOc1ccccc1CC(CCl)c1ccc(Br)cc1
InChIInChI=1S/C16H16BrClO/c1-19-16-5-3-2-4-13(16)10-14(11-18)12-6-8-15(17)9-7-12/h2-9,14H,10-11H2,1H3
InChIKeyHMNLZXOGFLXVFX-UHFFFAOYSA-N
MW339.66 g/mol
LogP5.02
Rot. Bonds5

About 1-bromo-4-[1-chloro-3-(2-methoxyphenyl)propan-2-yl]benzene

1-bromo-4-[1-chloro-3-(2-methoxyphenyl)propan-2-yl]benzene (PubChem CID 79434338) has the molecular formula C16H16BrClO and a molecular weight of 339.66 g/mol. Its IUPAC name is 1-bromo-4-[1-chloro-3-(2-methoxyphenyl)propan-2-yl]benzene.

Molecular Properties

Compound Name1-bromo-4-[1-chloro-3-(2-methoxyphenyl)propan-2-yl]benzene
PubChem CID79434338
Molecular FormulaC16H16BrClO
Molecular Weight339.66 g/mol
Exact Mass338.01
IUPAC Name1-bromo-4-[1-chloro-3-(2-methoxyphenyl)propan-2-yl]benzene
SMILESCOc1ccccc1CC(CCl)c1ccc(Br)cc1
InChIInChI=1S/C16H16BrClO/c1-19-16-5-3-2-4-13(16)10-14(11-18)12-6-8-15(17)9-7-12/h2-9,14H,10-11H2,1H3
InChIKeyHMNLZXOGFLXVFX-UHFFFAOYSA-N
XLogP5.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.66
LogP ≤ 55.02
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

2-(4-bromophenyl)-3-(2-methoxyphenyl)-N-methylpropan-1-amine
CID 79441963
2-[2-(4-bromophenyl)-3-chloropropyl]-4-chloro-1-methoxybenzene
CID 79434460
1-[1-chloro-3-(2-methoxyphenyl)propan-2-yl]-3-methylbenzene
CID 79417395
1-bromo-4-[2-bromo-3-(2-methoxyphenyl)propyl]benzene
CID 121269535
1-bromo-4-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]benzene
CID 79434768
1-bromo-3-[1-bromo-3-(2-methoxyphenyl)propan-2-yl]benzene
CID 79431763
4-bromo-2-[2-(chloromethyl)-3-(2-methoxyphenyl)propyl]-1-fluorobenzene
CID 66049693
2-(3-bromophenyl)-3-(2-methoxyphenyl)propan-1-amine
CID 79443596
1-[2-(chloromethyl)butyl]-2-methoxybenzene
CID 66035902
1-bromo-4-[1-(4-bromophenyl)-3-chloropropan-2-yl]benzene
CID 79435566
1-bromo-4-[chloro-(2-methoxyphenyl)methyl]benzene
CID 63428712
1-[2-(chloromethyl)-3-ethoxypropyl]-2-methoxybenzene
CID 103985134

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[1-chloro-3-(2-methoxyphenyl)propan-2-yl]benzene?
The IUPAC name of 1-bromo-4-[1-chloro-3-(2-methoxyphenyl)propan-2-yl]benzene (CID 79434338) is 1-bromo-4-[1-chloro-3-(2-methoxyphenyl)propan-2-yl]benzene.
What is the SMILES notation for 1-bromo-4-[1-chloro-3-(2-methoxyphenyl)propan-2-yl]benzene?
The canonical SMILES for 1-bromo-4-[1-chloro-3-(2-methoxyphenyl)propan-2-yl]benzene is COc1ccccc1CC(CCl)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[1-chloro-3-(2-methoxyphenyl)propan-2-yl]benzene?
The InChIKey is HMNLZXOGFLXVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClO/c1-19-16-5-3-2-4-13(16)10-14(11-18)12-6-8-15(17)9-7-12/h2-9,14H,10-11H2,1H3.
What are the key properties of 1-bromo-4-[1-chloro-3-(2-methoxyphenyl)propan-2-yl]benzene?
1-bromo-4-[1-chloro-3-(2-methoxyphenyl)propan-2-yl]benzene has a molecular weight of 339.66 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[1-chloro-3-(2-methoxyphenyl)propan-2-yl]benzene is sourced from PubChem (CID 79434338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).