2-[1-bromo-2-(3-fluorophenyl)ethyl]-4-chloro-1-methylbenzene

C15H13BrClF — CID 82890576

IUPAC2-[1-bromo-2-(3-fluorophenyl)ethyl]-4-chloro-1-methylbenzene
SMILESCc1ccc(Cl)cc1C(Br)Cc1cccc(F)c1
InChIInChI=1S/C15H13BrClF/c1-10-5-6-12(17)9-14(10)15(16)8-11-3-2-4-13(18)7-11/h2-7,9,15H,8H2,1H3
InChIKeyBBSCXOLHXBKMSM-UHFFFAOYSA-N
MW327.62 g/mol
LogP5.47
Rot. Bonds3

About 2-[1-bromo-2-(3-fluorophenyl)ethyl]-4-chloro-1-methylbenzene

2-[1-bromo-2-(3-fluorophenyl)ethyl]-4-chloro-1-methylbenzene (PubChem CID 82890576) has the molecular formula C15H13BrClF and a molecular weight of 327.62 g/mol. Its IUPAC name is 2-[1-bromo-2-(3-fluorophenyl)ethyl]-4-chloro-1-methylbenzene.

Molecular Properties

Compound Name2-[1-bromo-2-(3-fluorophenyl)ethyl]-4-chloro-1-methylbenzene
PubChem CID82890576
Molecular FormulaC15H13BrClF
Molecular Weight327.62 g/mol
Exact Mass325.99
IUPAC Name2-[1-bromo-2-(3-fluorophenyl)ethyl]-4-chloro-1-methylbenzene
SMILESCc1ccc(Cl)cc1C(Br)Cc1cccc(F)c1
InChIInChI=1S/C15H13BrClF/c1-10-5-6-12(17)9-14(10)15(16)8-11-3-2-4-13(18)7-11/h2-7,9,15H,8H2,1H3
InChIKeyBBSCXOLHXBKMSM-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

2-[1-bromo-2-(3-fluorophenyl)ethyl]-4-chloro-1-fluorobenzene
CID 63543856
2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-chloro-1-methylbenzene
CID 82891114
2-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-chloro-1-methylbenzene
CID 82890425
1-[1-bromo-2-(3-fluorophenyl)ethyl]-2,4-dimethylbenzene
CID 63438442
1-[1-bromo-2-(3-fluorophenyl)ethyl]-4-chloro-2,5-difluorobenzene
CID 82771134
1-[1-bromo-2-(3-chlorophenyl)ethyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81050200
1-[1-bromo-2-(3-fluorophenyl)ethyl]-2,4,5-trifluorobenzene
CID 103304292
2-[1-bromo-2-(3-bromophenyl)ethyl]-4-chloro-1-fluorobenzene
CID 63531253
1-[1-bromo-2-(3-fluorophenyl)ethyl]-3,5-dichlorobenzene
CID 63543838
1,4-dichloro-2-[1-chloro-2-(3-fluorophenyl)ethyl]benzene
CID 63436776
2-(3-chlorophenyl)-1-(5-fluoro-2-methylphenyl)ethanol
CID 62387586
4-chloro-2-[1-chloro-2-(3-fluorophenyl)ethyl]-1-methoxybenzene
CID 63542483

Frequently Asked Questions

What is the IUPAC name of 2-[1-bromo-2-(3-fluorophenyl)ethyl]-4-chloro-1-methylbenzene?
The IUPAC name of 2-[1-bromo-2-(3-fluorophenyl)ethyl]-4-chloro-1-methylbenzene (CID 82890576) is 2-[1-bromo-2-(3-fluorophenyl)ethyl]-4-chloro-1-methylbenzene.
What is the SMILES notation for 2-[1-bromo-2-(3-fluorophenyl)ethyl]-4-chloro-1-methylbenzene?
The canonical SMILES for 2-[1-bromo-2-(3-fluorophenyl)ethyl]-4-chloro-1-methylbenzene is Cc1ccc(Cl)cc1C(Br)Cc1cccc(F)c1.
What is the InChIKey of 2-[1-bromo-2-(3-fluorophenyl)ethyl]-4-chloro-1-methylbenzene?
The InChIKey is BBSCXOLHXBKMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClF/c1-10-5-6-12(17)9-14(10)15(16)8-11-3-2-4-13(18)7-11/h2-7,9,15H,8H2,1H3.
What are the key properties of 2-[1-bromo-2-(3-fluorophenyl)ethyl]-4-chloro-1-methylbenzene?
2-[1-bromo-2-(3-fluorophenyl)ethyl]-4-chloro-1-methylbenzene 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 2-[1-bromo-2-(3-fluorophenyl)ethyl]-4-chloro-1-methylbenzene is sourced from PubChem (CID 82890576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).