5-[1-bromo-2-(2,4-difluorophenyl)ethyl]-2-methoxy-1,3-dimethylbenzene

C17H17BrF2O — CID 83044581

IUPAC5-[1-bromo-2-(2,4-difluorophenyl)ethyl]-2-methoxy-1,3-dimethylbenzene
SMILESCOc1c(C)cc(C(Br)Cc2ccc(F)cc2F)cc1C
InChIInChI=1S/C17H17BrF2O/c1-10-6-13(7-11(2)17(10)21-3)15(18)8-12-4-5-14(19)9-16(12)20/h4-7,9,15H,8H2,1-3H3
InChIKeyNHPXESZVPDOTIT-UHFFFAOYSA-N
MW355.22 g/mol
LogP5.27
Rot. Bonds4

About 5-[1-bromo-2-(2,4-difluorophenyl)ethyl]-2-methoxy-1,3-dimethylbenzene

5-[1-bromo-2-(2,4-difluorophenyl)ethyl]-2-methoxy-1,3-dimethylbenzene (PubChem CID 83044581) has the molecular formula C17H17BrF2O and a molecular weight of 355.22 g/mol. Its IUPAC name is 5-[1-bromo-2-(2,4-difluorophenyl)ethyl]-2-methoxy-1,3-dimethylbenzene.

Molecular Properties

Compound Name5-[1-bromo-2-(2,4-difluorophenyl)ethyl]-2-methoxy-1,3-dimethylbenzene
PubChem CID83044581
Molecular FormulaC17H17BrF2O
Molecular Weight355.22 g/mol
Exact Mass354.04
IUPAC Name5-[1-bromo-2-(2,4-difluorophenyl)ethyl]-2-methoxy-1,3-dimethylbenzene
SMILESCOc1c(C)cc(C(Br)Cc2ccc(F)cc2F)cc1C
InChIInChI=1S/C17H17BrF2O/c1-10-6-13(7-11(2)17(10)21-3)15(18)8-12-4-5-14(19)9-16(12)20/h4-7,9,15H,8H2,1-3H3
InChIKeyNHPXESZVPDOTIT-UHFFFAOYSA-N
XLogP5.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.22
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-bromo-2-(4-bromo-2-methoxyphenyl)ethyl]-2,4-difluorobenzene
CID 115370122
2-(2,4-difluorophenyl)-1-(2-methoxy-3,4-dimethylphenyl)ethanamine
CID 103433543
1-bromo-2-[1-bromo-2-(2,4-difluorophenyl)ethyl]-4-methylbenzene
CID 81116933
2-(2,4-difluorophenyl)-1-(2-methoxy-4,6-dimethylphenyl)ethanamine
CID 106680598
5-(1-bromobutyl)-2-methoxy-1,3-dimethylbenzene
CID 83067846
2-(2,4-difluorophenyl)-1-(3,5-dimethoxyphenyl)ethanol
CID 63894517
5-[1-chloro-2-(4-fluorophenyl)ethyl]-2-methoxy-1,3-dimethylbenzene
CID 83067979
2-(2,4-difluorophenyl)-1-(4-fluoro-3-methoxyphenyl)-N-methylethanamine
CID 81288701
2-(2,4-difluorophenyl)-1-(3,5-dimethylphenyl)ethanamine
CID 64559658
5-(1-bromo-2-cyclopropylethyl)-2-methoxy-1,3-dimethylbenzene
CID 83068659
1-bromo-5-[bromo-(2,4-difluorophenyl)methyl]-4-methoxy-2-methylbenzene
CID 65434153
2-[(2,4-difluorophenyl)methyl]-3-(2-methoxyphenyl)propan-1-ol
CID 66058898

Frequently Asked Questions

What is the IUPAC name of 5-[1-bromo-2-(2,4-difluorophenyl)ethyl]-2-methoxy-1,3-dimethylbenzene?
The IUPAC name of 5-[1-bromo-2-(2,4-difluorophenyl)ethyl]-2-methoxy-1,3-dimethylbenzene (CID 83044581) is 5-[1-bromo-2-(2,4-difluorophenyl)ethyl]-2-methoxy-1,3-dimethylbenzene.
What is the SMILES notation for 5-[1-bromo-2-(2,4-difluorophenyl)ethyl]-2-methoxy-1,3-dimethylbenzene?
The canonical SMILES for 5-[1-bromo-2-(2,4-difluorophenyl)ethyl]-2-methoxy-1,3-dimethylbenzene is COc1c(C)cc(C(Br)Cc2ccc(F)cc2F)cc1C.
What is the InChIKey of 5-[1-bromo-2-(2,4-difluorophenyl)ethyl]-2-methoxy-1,3-dimethylbenzene?
The InChIKey is NHPXESZVPDOTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF2O/c1-10-6-13(7-11(2)17(10)21-3)15(18)8-12-4-5-14(19)9-16(12)20/h4-7,9,15H,8H2,1-3H3.
What are the key properties of 5-[1-bromo-2-(2,4-difluorophenyl)ethyl]-2-methoxy-1,3-dimethylbenzene?
5-[1-bromo-2-(2,4-difluorophenyl)ethyl]-2-methoxy-1,3-dimethylbenzene has a molecular weight of 355.22 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-bromo-2-(2,4-difluorophenyl)ethyl]-2-methoxy-1,3-dimethylbenzene is sourced from PubChem (CID 83044581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).