1-[1-bromo-2-(3-fluorophenyl)ethyl]-2,4-dimethylbenzene

C16H16BrF — CID 63438442

IUPAC1-[1-bromo-2-(3-fluorophenyl)ethyl]-2,4-dimethylbenzene
SMILESCc1ccc(C(Br)Cc2cccc(F)c2)c(C)c1
InChIInChI=1S/C16H16BrF/c1-11-6-7-15(12(2)8-11)16(17)10-13-4-3-5-14(18)9-13/h3-9,16H,10H2,1-2H3
InChIKeyTVLAVKFSLJIJMW-UHFFFAOYSA-N
MW307.21 g/mol
LogP5.12
Rot. Bonds3

About 1-[1-bromo-2-(3-fluorophenyl)ethyl]-2,4-dimethylbenzene

1-[1-bromo-2-(3-fluorophenyl)ethyl]-2,4-dimethylbenzene (PubChem CID 63438442) has the molecular formula C16H16BrF and a molecular weight of 307.21 g/mol. Its IUPAC name is 1-[1-bromo-2-(3-fluorophenyl)ethyl]-2,4-dimethylbenzene.

Molecular Properties

Compound Name1-[1-bromo-2-(3-fluorophenyl)ethyl]-2,4-dimethylbenzene
PubChem CID63438442
Molecular FormulaC16H16BrF
Molecular Weight307.21 g/mol
Exact Mass306.04
IUPAC Name1-[1-bromo-2-(3-fluorophenyl)ethyl]-2,4-dimethylbenzene
SMILESCc1ccc(C(Br)Cc2cccc(F)c2)c(C)c1
InChIInChI=1S/C16H16BrF/c1-11-6-7-15(12(2)8-11)16(17)10-13-4-3-5-14(18)9-13/h3-9,16H,10H2,1-2H3
InChIKeyTVLAVKFSLJIJMW-UHFFFAOYSA-N
XLogP5.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.21
LogP ≤ 55.12
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-bromo-1-[1-bromo-2-(3-methylphenyl)ethyl]-4-fluorobenzene
CID 63531593
2-[1-bromo-2-(3-fluorophenyl)ethyl]-4-chloro-1-methylbenzene
CID 82890576
1-[1-bromo-2-(3-fluorophenyl)ethyl]-2,4,5-trifluorobenzene
CID 103304292
1-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-2,4-dimethylbenzene
CID 63438267
2-[1-bromo-2-(3-fluorophenyl)ethyl]-4-chloro-1-fluorobenzene
CID 63543856
2,5-dibromo-3-[1-bromo-2-(3-fluorophenyl)ethyl]thiophene
CID 55198404
1-(2,2-dibromoethyl)-3-fluorobenzene
CID 89414969
1-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene
CID 66041066
1-[1-bromo-2-(3-fluorophenyl)ethyl]-4-chloro-2,5-difluorobenzene
CID 82771134
4-bromo-1-[1-bromo-2-(3-fluorophenyl)ethyl]-2-(trifluoromethyl)benzene
CID 107333503
2-[1-bromo-2-(3-fluorophenyl)ethyl]-1,3-dimethoxybenzene
CID 63543671
1-bromo-5-[1-bromo-2-(3-fluorophenyl)ethyl]-2-fluoro-4-methoxybenzene
CID 103396441

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(3-fluorophenyl)ethyl]-2,4-dimethylbenzene?
The IUPAC name of 1-[1-bromo-2-(3-fluorophenyl)ethyl]-2,4-dimethylbenzene (CID 63438442) is 1-[1-bromo-2-(3-fluorophenyl)ethyl]-2,4-dimethylbenzene.
What is the SMILES notation for 1-[1-bromo-2-(3-fluorophenyl)ethyl]-2,4-dimethylbenzene?
The canonical SMILES for 1-[1-bromo-2-(3-fluorophenyl)ethyl]-2,4-dimethylbenzene is Cc1ccc(C(Br)Cc2cccc(F)c2)c(C)c1.
What is the InChIKey of 1-[1-bromo-2-(3-fluorophenyl)ethyl]-2,4-dimethylbenzene?
The InChIKey is TVLAVKFSLJIJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF/c1-11-6-7-15(12(2)8-11)16(17)10-13-4-3-5-14(18)9-13/h3-9,16H,10H2,1-2H3.
What are the key properties of 1-[1-bromo-2-(3-fluorophenyl)ethyl]-2,4-dimethylbenzene?
1-[1-bromo-2-(3-fluorophenyl)ethyl]-2,4-dimethylbenzene has a molecular weight of 307.21 g/mol, XLogP of 5.12, 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-(3-fluorophenyl)ethyl]-2,4-dimethylbenzene is sourced from PubChem (CID 63438442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).