1-[1-bromo-2-(2-methylphenyl)ethyl]-2-chloro-4-fluorobenzene

C15H13BrClF — CID 63544531

IUPAC1-[1-bromo-2-(2-methylphenyl)ethyl]-2-chloro-4-fluorobenzene
SMILESCc1ccccc1CC(Br)c1ccc(F)cc1Cl
InChIInChI=1S/C15H13BrClF/c1-10-4-2-3-5-11(10)8-14(16)13-7-6-12(18)9-15(13)17/h2-7,9,14H,8H2,1H3
InChIKeyWTQLFAHTRPTRGL-UHFFFAOYSA-N
MW327.62 g/mol
LogP5.47
Rot. Bonds3

About 1-[1-bromo-2-(2-methylphenyl)ethyl]-2-chloro-4-fluorobenzene

1-[1-bromo-2-(2-methylphenyl)ethyl]-2-chloro-4-fluorobenzene (PubChem CID 63544531) has the molecular formula C15H13BrClF and a molecular weight of 327.62 g/mol. Its IUPAC name is 1-[1-bromo-2-(2-methylphenyl)ethyl]-2-chloro-4-fluorobenzene.

Molecular Properties

Compound Name1-[1-bromo-2-(2-methylphenyl)ethyl]-2-chloro-4-fluorobenzene
PubChem CID63544531
Molecular FormulaC15H13BrClF
Molecular Weight327.62 g/mol
Exact Mass325.99
IUPAC Name1-[1-bromo-2-(2-methylphenyl)ethyl]-2-chloro-4-fluorobenzene
SMILESCc1ccccc1CC(Br)c1ccc(F)cc1Cl
InChIInChI=1S/C15H13BrClF/c1-10-4-2-3-5-11(10)8-14(16)13-7-6-12(18)9-15(13)17/h2-7,9,14H,8H2,1H3
InChIKeyWTQLFAHTRPTRGL-UHFFFAOYSA-N
XLogP5.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.62
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-chloro-4-fluorophenyl)-2-(2-methylphenyl)ethyl]propan-1-amine
CID 63420114
1-(2-chloro-5-fluorophenyl)-2-(2-methylphenyl)ethanol
CID 105394441
1-(2-chloro-5-fluorophenyl)-3-(2-methylphenyl)propan-2-amine
CID 102618765
2-[2-bromo-2-(2-chloro-4-fluorophenyl)ethyl]-5-methylpyridine
CID 66453362
1-[1-bromo-2-(2-methylphenyl)ethyl]-2,3,4,5,6-pentafluorobenzene
CID 63544372
1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2,4-difluorobenzene
CID 55219697
2-bromo-1-[1-bromo-2-(2-methylphenyl)ethyl]-3-methylbenzene
CID 114024046
2-(2-chloro-4-fluorophenyl)-1-(2-methylphenyl)ethanamine
CID 55095442
2-(2-bromophenyl)-1-(2-chloro-4-fluorophenyl)-N-methylethanamine
CID 63420196
2-[bromo-(2-chloro-4-fluorophenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879876
(2R)-2-(4-fluoro-2-methylphenyl)-3-(2-methylphenyl)propan-1-amine
CID 165410235
1-[1-bromo-2-(2-methoxyphenyl)ethyl]-4-chloro-2-methylbenzene
CID 114028164

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(2-methylphenyl)ethyl]-2-chloro-4-fluorobenzene?
The IUPAC name of 1-[1-bromo-2-(2-methylphenyl)ethyl]-2-chloro-4-fluorobenzene (CID 63544531) is 1-[1-bromo-2-(2-methylphenyl)ethyl]-2-chloro-4-fluorobenzene.
What is the SMILES notation for 1-[1-bromo-2-(2-methylphenyl)ethyl]-2-chloro-4-fluorobenzene?
The canonical SMILES for 1-[1-bromo-2-(2-methylphenyl)ethyl]-2-chloro-4-fluorobenzene is Cc1ccccc1CC(Br)c1ccc(F)cc1Cl.
What is the InChIKey of 1-[1-bromo-2-(2-methylphenyl)ethyl]-2-chloro-4-fluorobenzene?
The InChIKey is WTQLFAHTRPTRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClF/c1-10-4-2-3-5-11(10)8-14(16)13-7-6-12(18)9-15(13)17/h2-7,9,14H,8H2,1H3.
What are the key properties of 1-[1-bromo-2-(2-methylphenyl)ethyl]-2-chloro-4-fluorobenzene?
1-[1-bromo-2-(2-methylphenyl)ethyl]-2-chloro-4-fluorobenzene has a molecular weight of 327.62 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-2-(2-methylphenyl)ethyl]-2-chloro-4-fluorobenzene is sourced from PubChem (CID 63544531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).