1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-3-fluoro-5-methylbenzene

C17H18BrF — CID 113396021

IUPAC1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-3-fluoro-5-methylbenzene
SMILESCc1cc(F)cc(C(Br)Cc2ccc(C)c(C)c2)c1
InChIInChI=1S/C17H18BrF/c1-11-6-15(10-16(19)7-11)17(18)9-14-5-4-12(2)13(3)8-14/h4-8,10,17H,9H2,1-3H3
InChIKeyQCVXETWYHHMFDU-UHFFFAOYSA-N
MW321.23 g/mol
LogP5.43
Rot. Bonds3

About 1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-3-fluoro-5-methylbenzene

1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-3-fluoro-5-methylbenzene (PubChem CID 113396021) has the molecular formula C17H18BrF and a molecular weight of 321.23 g/mol. Its IUPAC name is 1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-3-fluoro-5-methylbenzene.

Molecular Properties

Compound Name1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-3-fluoro-5-methylbenzene
PubChem CID113396021
Molecular FormulaC17H18BrF
Molecular Weight321.23 g/mol
Exact Mass320.06
IUPAC Name1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-3-fluoro-5-methylbenzene
SMILESCc1cc(F)cc(C(Br)Cc2ccc(C)c(C)c2)c1
InChIInChI=1S/C17H18BrF/c1-11-6-15(10-16(19)7-11)17(18)9-14-5-4-12(2)13(3)8-14/h4-8,10,17H,9H2,1-3H3
InChIKeyQCVXETWYHHMFDU-UHFFFAOYSA-N
XLogP5.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.23
LogP ≤ 55.43
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

1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-3-fluoro-5-methylbenzene
CID 113396025
4-[2-bromo-2-(4-chloro-3-fluorophenyl)ethyl]-1,2-dimethylbenzene
CID 107993381
4-[2-bromo-2-(4-chlorophenyl)ethyl]-1,2-dimethylbenzene
CID 63437552
2-(3,4-dimethylphenyl)-1-(3,5-dimethylphenyl)ethanamine
CID 55086765
2-[2-bromo-2-(3,5-dimethylphenyl)ethyl]naphthalene
CID 63543067
4-[2-bromo-2-(3,4-diethylphenyl)ethyl]-1,2-dimethylbenzene
CID 115483070
4-[2-bromo-2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylbenzene
CID 63439211
4-(2-bromo-3-methylbutyl)-1,2-dimethylbenzene
CID 63542558
4-(2-bromobutyl)-1,2-dimethylbenzene
CID 63542735
1-(2-bromo-5-fluorophenyl)-2-(3,4-dimethylphenyl)ethanol
CID 63018417
2-bromo-4-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-1-methoxybenzene
CID 63435707
2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-5-chlorofuran
CID 106689774

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-3-fluoro-5-methylbenzene?
The IUPAC name of 1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-3-fluoro-5-methylbenzene (CID 113396021) is 1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-3-fluoro-5-methylbenzene.
What is the SMILES notation for 1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-3-fluoro-5-methylbenzene?
The canonical SMILES for 1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-3-fluoro-5-methylbenzene is Cc1cc(F)cc(C(Br)Cc2ccc(C)c(C)c2)c1.
What is the InChIKey of 1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-3-fluoro-5-methylbenzene?
The InChIKey is QCVXETWYHHMFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF/c1-11-6-15(10-16(19)7-11)17(18)9-14-5-4-12(2)13(3)8-14/h4-8,10,17H,9H2,1-3H3.
What are the key properties of 1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-3-fluoro-5-methylbenzene?
1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-3-fluoro-5-methylbenzene has a molecular weight of 321.23 g/mol, XLogP of 5.43, 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-(3,4-dimethylphenyl)ethyl]-3-fluoro-5-methylbenzene is sourced from PubChem (CID 113396021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).