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

C16H16BrClO — CID 79434768

IUPAC1-bromo-4-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]benzene
SMILESCOc1cccc(CC(CCl)c2ccc(Br)cc2)c1
InChIInChI=1S/C16H16BrClO/c1-19-16-4-2-3-12(10-16)9-14(11-18)13-5-7-15(17)8-6-13/h2-8,10,14H,9,11H2,1H3
InChIKeyGLJIWTDBRHJBLK-UHFFFAOYSA-N
MW339.66 g/mol
LogP5.02
Rot. Bonds5

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

1-bromo-4-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]benzene (PubChem CID 79434768) has the molecular formula C16H16BrClO and a molecular weight of 339.66 g/mol. Its IUPAC name is 1-bromo-4-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]benzene.

Molecular Properties

Compound Name1-bromo-4-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]benzene
PubChem CID79434768
Molecular FormulaC16H16BrClO
Molecular Weight339.66 g/mol
Exact Mass338.01
IUPAC Name1-bromo-4-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]benzene
SMILESCOc1cccc(CC(CCl)c2ccc(Br)cc2)c1
InChIInChI=1S/C16H16BrClO/c1-19-16-4-2-3-12(10-16)9-14(11-18)13-5-7-15(17)8-6-13/h2-8,10,14H,9,11H2,1H3
InChIKeyGLJIWTDBRHJBLK-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

1-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]-3-methylbenzene
CID 79417926
1-(4-bromophenyl)-3-(3-methoxyphenyl)propan-2-amine
CID 61263481
1-chloro-2-(3-methoxyphenyl)ethanamine
CID 67681258
1-(1,3-dichloropropan-2-yl)-3-methoxybenzene
CID 70178746
1-bromo-4-[1-chloro-3-(2-methoxyphenyl)propan-2-yl]benzene
CID 79434338
1-[2-(chloromethyl)-3-methoxypropyl]-3-methoxybenzene
CID 103985127
1-[(2S)-2-bromopropyl]-3-methoxybenzene
CID 129368805
2-bromo-4-[1-bromo-2-(3-methoxyphenyl)ethyl]-1-chlorobenzene
CID 107993414
1-bromo-2-chloro-4-[1-chloro-2-(3-methoxyphenyl)ethyl]benzene
CID 81307279
1-(5-bromo-2-chlorophenyl)-2-(3-methoxyphenyl)ethanol
CID 63018644
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-methylbenzene
CID 63437571
1-bromo-4-[1-chloro-3-(4-chlorophenyl)propan-2-yl]benzene
CID 79434869

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]benzene?
The IUPAC name of 1-bromo-4-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]benzene (CID 79434768) is 1-bromo-4-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]benzene.
What is the SMILES notation for 1-bromo-4-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]benzene?
The canonical SMILES for 1-bromo-4-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]benzene is COc1cccc(CC(CCl)c2ccc(Br)cc2)c1.
What is the InChIKey of 1-bromo-4-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]benzene?
The InChIKey is GLJIWTDBRHJBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClO/c1-19-16-4-2-3-12(10-16)9-14(11-18)13-5-7-15(17)8-6-13/h2-8,10,14H,9,11H2,1H3.
What are the key properties of 1-bromo-4-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]benzene?
1-bromo-4-[1-chloro-3-(3-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-(3-methoxyphenyl)propan-2-yl]benzene is sourced from PubChem (CID 79434768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).