2-[bromo-(4-ethoxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene

C17H18BrFO — CID 106880050

IUPAC2-[bromo-(4-ethoxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
SMILESCCOc1ccc(C(Br)c2c(C)cc(F)cc2C)cc1
InChIInChI=1S/C17H18BrFO/c1-4-20-15-7-5-13(6-8-15)17(18)16-11(2)9-14(19)10-12(16)3/h5-10,17H,4H2,1-3H3
InChIKeyFAWSRARQYAQYBH-UHFFFAOYSA-N
MW337.23 g/mol
LogP5.33
Rot. Bonds4

About 2-[bromo-(4-ethoxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene

2-[bromo-(4-ethoxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene (PubChem CID 106880050) has the molecular formula C17H18BrFO and a molecular weight of 337.23 g/mol. Its IUPAC name is 2-[bromo-(4-ethoxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-[bromo-(4-ethoxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
PubChem CID106880050
Molecular FormulaC17H18BrFO
Molecular Weight337.23 g/mol
Exact Mass336.05
IUPAC Name2-[bromo-(4-ethoxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
SMILESCCOc1ccc(C(Br)c2c(C)cc(F)cc2C)cc1
InChIInChI=1S/C17H18BrFO/c1-4-20-15-7-5-13(6-8-15)17(18)16-11(2)9-14(19)10-12(16)3/h5-10,17H,4H2,1-3H3
InChIKeyFAWSRARQYAQYBH-UHFFFAOYSA-N
XLogP5.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.23
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(4-ethoxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene?
The IUPAC name of 2-[bromo-(4-ethoxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene (CID 106880050) is 2-[bromo-(4-ethoxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene.
What is the SMILES notation for 2-[bromo-(4-ethoxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene?
The canonical SMILES for 2-[bromo-(4-ethoxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene is CCOc1ccc(C(Br)c2c(C)cc(F)cc2C)cc1.
What is the InChIKey of 2-[bromo-(4-ethoxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene?
The InChIKey is FAWSRARQYAQYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFO/c1-4-20-15-7-5-13(6-8-15)17(18)16-11(2)9-14(19)10-12(16)3/h5-10,17H,4H2,1-3H3.
What are the key properties of 2-[bromo-(4-ethoxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene?
2-[bromo-(4-ethoxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene has a molecular weight of 337.23 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(4-ethoxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene is sourced from PubChem (CID 106880050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).