1-[2-(2-bromoethoxy)-1-(2-methylphenyl)ethenyl]-4-fluoro-2-methylbenzene

C18H18BrFO — CID 54296314

IUPAC1-[2-(2-bromoethoxy)-1-(2-methylphenyl)ethenyl]-4-fluoro-2-methylbenzene
SMILESCc1ccccc1C(=COCCBr)c1ccc(F)cc1C
InChIInChI=1S/C18H18BrFO/c1-13-5-3-4-6-16(13)18(12-21-10-9-19)17-8-7-15(20)11-14(17)2/h3-8,11-12H,9-10H2,1-2H3
InChIKeySBAGEVGHMASYEE-UHFFFAOYSA-N
MW349.24 g/mol
LogP5.24
Rot. Bonds5

About 1-[2-(2-bromoethoxy)-1-(2-methylphenyl)ethenyl]-4-fluoro-2-methylbenzene

1-[2-(2-bromoethoxy)-1-(2-methylphenyl)ethenyl]-4-fluoro-2-methylbenzene (PubChem CID 54296314) has the molecular formula C18H18BrFO and a molecular weight of 349.24 g/mol. Its IUPAC name is 1-[2-(2-bromoethoxy)-1-(2-methylphenyl)ethenyl]-4-fluoro-2-methylbenzene.

Molecular Properties

Compound Name1-[2-(2-bromoethoxy)-1-(2-methylphenyl)ethenyl]-4-fluoro-2-methylbenzene
PubChem CID54296314
Molecular FormulaC18H18BrFO
Molecular Weight349.24 g/mol
Exact Mass348.05
IUPAC Name1-[2-(2-bromoethoxy)-1-(2-methylphenyl)ethenyl]-4-fluoro-2-methylbenzene
SMILESCc1ccccc1C(=COCCBr)c1ccc(F)cc1C
InChIInChI=1S/C18H18BrFO/c1-13-5-3-4-6-16(13)18(12-21-10-9-19)17-8-7-15(20)11-14(17)2/h3-8,11-12H,9-10H2,1-2H3
InChIKeySBAGEVGHMASYEE-UHFFFAOYSA-N
XLogP5.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.24
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-bromoethoxy)-1-(2-ethylphenyl)ethenyl]-2-ethylbenzene
CID 10546363
(4-fluoro-2-methylphenyl)-(2-propoxyphenyl)methanone
CID 104659409
ethyl (3R)-1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]piperidin-1-ium-3-carboxylate chloride
CID 10528707
1-[2,2-dibromo-1-(4-fluorophenyl)ethenyl]-2-methylbenzene
CID 59664125
(2,3-dimethylphenyl)-(4-fluoro-2-methylphenyl)methanone
CID 79020544
N-[2-(2-bromoethoxy)ethyl]-5-fluoro-2-methylbenzamide
CID 114309490
N-[2-(2-bromoethoxy)ethyl]-5-fluoro-N,2-dimethylbenzamide
CID 114242810
N-benzyl-2-bromo-N-[(4-fluoro-2-methylphenyl)methyl]ethanamine
CID 114349155
1-(4-fluoro-2-methylphenyl)-2-(2-methoxyphenyl)ethanone
CID 62790793
1-(4-fluoro-2-methylphenyl)ethanone
CID 3494772
ethane;N-[(Z)-2-(4-fluoro-2-methylphenyl)prop-1-enyl]-N-methylformamide
CID 145172144
1-[2-(2-bromoethoxy)-4-fluorophenyl]ethanone
CID 63069077

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromoethoxy)-1-(2-methylphenyl)ethenyl]-4-fluoro-2-methylbenzene?
The IUPAC name of 1-[2-(2-bromoethoxy)-1-(2-methylphenyl)ethenyl]-4-fluoro-2-methylbenzene (CID 54296314) is 1-[2-(2-bromoethoxy)-1-(2-methylphenyl)ethenyl]-4-fluoro-2-methylbenzene.
What is the SMILES notation for 1-[2-(2-bromoethoxy)-1-(2-methylphenyl)ethenyl]-4-fluoro-2-methylbenzene?
The canonical SMILES for 1-[2-(2-bromoethoxy)-1-(2-methylphenyl)ethenyl]-4-fluoro-2-methylbenzene is Cc1ccccc1C(=COCCBr)c1ccc(F)cc1C.
What is the InChIKey of 1-[2-(2-bromoethoxy)-1-(2-methylphenyl)ethenyl]-4-fluoro-2-methylbenzene?
The InChIKey is SBAGEVGHMASYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFO/c1-13-5-3-4-6-16(13)18(12-21-10-9-19)17-8-7-15(20)11-14(17)2/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of 1-[2-(2-bromoethoxy)-1-(2-methylphenyl)ethenyl]-4-fluoro-2-methylbenzene?
1-[2-(2-bromoethoxy)-1-(2-methylphenyl)ethenyl]-4-fluoro-2-methylbenzene has a molecular weight of 349.24 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromoethoxy)-1-(2-methylphenyl)ethenyl]-4-fluoro-2-methylbenzene is sourced from PubChem (CID 54296314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).