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

C15H13BrCl2O — CID 81307279

IUPAC1-bromo-2-chloro-4-[1-chloro-2-(3-methoxyphenyl)ethyl]benzene
SMILESCOc1cccc(CC(Cl)c2ccc(Br)c(Cl)c2)c1
InChIInChI=1S/C15H13BrCl2O/c1-19-12-4-2-3-10(7-12)8-14(17)11-5-6-13(16)15(18)9-11/h2-7,9,14H,8H2,1H3
InChIKeyNMUKKAAXMLRPIY-UHFFFAOYSA-N
MW360.08 g/mol
LogP5.63
Rot. Bonds4

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

1-bromo-2-chloro-4-[1-chloro-2-(3-methoxyphenyl)ethyl]benzene (PubChem CID 81307279) has the molecular formula C15H13BrCl2O and a molecular weight of 360.08 g/mol. Its IUPAC name is 1-bromo-2-chloro-4-[1-chloro-2-(3-methoxyphenyl)ethyl]benzene.

Molecular Properties

Compound Name1-bromo-2-chloro-4-[1-chloro-2-(3-methoxyphenyl)ethyl]benzene
PubChem CID81307279
Molecular FormulaC15H13BrCl2O
Molecular Weight360.08 g/mol
Exact Mass357.95
IUPAC Name1-bromo-2-chloro-4-[1-chloro-2-(3-methoxyphenyl)ethyl]benzene
SMILESCOc1cccc(CC(Cl)c2ccc(Br)c(Cl)c2)c1
InChIInChI=1S/C15H13BrCl2O/c1-19-12-4-2-3-10(7-12)8-14(17)11-5-6-13(16)15(18)9-11/h2-7,9,14H,8H2,1H3
InChIKeyNMUKKAAXMLRPIY-UHFFFAOYSA-N
XLogP5.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.08
LogP ≤ 55.63
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

4-[1-chloro-2-(3-methoxyphenyl)ethyl]-2-fluoro-1-methylbenzene
CID 63543522
2-bromo-4-[1-bromo-2-(3-methoxyphenyl)ethyl]-1-chlorobenzene
CID 107993414
1-bromo-2-chloro-4-[1-chloro-2-(3,4-dimethylphenyl)ethyl]benzene
CID 81307831
2-chloro-1-[1-chloro-2-(3-methoxyphenyl)ethyl]-4-methoxybenzene
CID 63434678
1-[2-chloro-2-[4-(difluoromethoxy)phenyl]ethyl]-3-methoxybenzene
CID 63017955
1-[1-chloro-2-(3-fluorophenyl)ethyl]-3-methoxybenzene
CID 63016090
1,4-dibromo-2-[1-chloro-2-(3-methoxyphenyl)ethyl]-5-methylbenzene
CID 81474199
5-[1-chloro-2-(3-methoxyphenyl)ethyl]-2-fluoro-1,3-dimethylbenzene
CID 65296547
3-chloro-2-[1-chloro-2-(3-methoxyphenyl)ethyl]thiophene
CID 80530538
2-bromo-4-[1-chloro-2-(3-methylphenyl)ethyl]-1-methoxybenzene
CID 55200198
1-bromo-4-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-fluorobenzene
CID 55224466
1-(4-bromo-3-chlorophenyl)-2-(4-methoxyphenyl)-N-methylethanamine
CID 81296013

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-chloro-4-[1-chloro-2-(3-methoxyphenyl)ethyl]benzene?
The IUPAC name of 1-bromo-2-chloro-4-[1-chloro-2-(3-methoxyphenyl)ethyl]benzene (CID 81307279) is 1-bromo-2-chloro-4-[1-chloro-2-(3-methoxyphenyl)ethyl]benzene.
What is the SMILES notation for 1-bromo-2-chloro-4-[1-chloro-2-(3-methoxyphenyl)ethyl]benzene?
The canonical SMILES for 1-bromo-2-chloro-4-[1-chloro-2-(3-methoxyphenyl)ethyl]benzene is COc1cccc(CC(Cl)c2ccc(Br)c(Cl)c2)c1.
What is the InChIKey of 1-bromo-2-chloro-4-[1-chloro-2-(3-methoxyphenyl)ethyl]benzene?
The InChIKey is NMUKKAAXMLRPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrCl2O/c1-19-12-4-2-3-10(7-12)8-14(17)11-5-6-13(16)15(18)9-11/h2-7,9,14H,8H2,1H3.
What are the key properties of 1-bromo-2-chloro-4-[1-chloro-2-(3-methoxyphenyl)ethyl]benzene?
1-bromo-2-chloro-4-[1-chloro-2-(3-methoxyphenyl)ethyl]benzene has a molecular weight of 360.08 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-chloro-4-[1-chloro-2-(3-methoxyphenyl)ethyl]benzene is sourced from PubChem (CID 81307279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).