4-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-fluoro-2-methoxybenzene

C17H18BrFO2 — CID 81289235

IUPAC4-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-fluoro-2-methoxybenzene
SMILESCOCCc1ccc(C(Br)c2ccc(F)c(OC)c2)cc1
InChIInChI=1S/C17H18BrFO2/c1-20-10-9-12-3-5-13(6-4-12)17(18)14-7-8-15(19)16(11-14)21-2/h3-8,11,17H,9-10H2,1-2H3
InChIKeyJXAWUIDKPYLJOC-UHFFFAOYSA-N
MW353.23 g/mol
LogP4.51
Rot. Bonds6

About 4-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-fluoro-2-methoxybenzene

4-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-fluoro-2-methoxybenzene (PubChem CID 81289235) has the molecular formula C17H18BrFO2 and a molecular weight of 353.23 g/mol. Its IUPAC name is 4-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-fluoro-2-methoxybenzene.

Molecular Properties

Compound Name4-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-fluoro-2-methoxybenzene
PubChem CID81289235
Molecular FormulaC17H18BrFO2
Molecular Weight353.23 g/mol
Exact Mass352.05
IUPAC Name4-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-fluoro-2-methoxybenzene
SMILESCOCCc1ccc(C(Br)c2ccc(F)c(OC)c2)cc1
InChIInChI=1S/C17H18BrFO2/c1-20-10-9-12-3-5-13(6-4-12)17(18)14-7-8-15(19)16(11-14)21-2/h3-8,11,17H,9-10H2,1-2H3
InChIKeyJXAWUIDKPYLJOC-UHFFFAOYSA-N
XLogP4.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.23
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[bromo-(4-butylphenyl)methyl]-1-fluoro-2-methoxybenzene
CID 81289241
4-[bromo-(4-chlorophenyl)methyl]-1-fluoro-2-methoxybenzene
CID 81285176
1-[bromo-(4-fluorophenyl)methyl]-4-(2-methoxyethyl)benzene
CID 61096683
4-bromo-1-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-2-methoxybenzene
CID 115369852
2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1,3-difluoro-4-methylbenzene
CID 82799024
(3,4-difluorophenyl)-[4-(2-methoxyethyl)phenyl]methanol
CID 61099736
1-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-3-chloro-5-methylbenzene
CID 81324802
4-[1-bromo-2-(4-methoxyphenyl)ethyl]-1-fluoro-2-methoxybenzene
CID 81284823
(5-chloro-2-fluorophenyl)-[4-(2-methoxyethyl)phenyl]methanol
CID 61099907
4-[bromo-(4-butylphenyl)methyl]-2-methoxy-1-methylbenzene
CID 63439924
4-[bromo-(3,4-difluorophenyl)methyl]-2-methoxy-1-methylbenzene
CID 63439681
(4-chlorophenyl)-[4-(2-methoxyethyl)phenyl]methanol
CID 55133393

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-fluoro-2-methoxybenzene?
The IUPAC name of 4-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-fluoro-2-methoxybenzene (CID 81289235) is 4-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-fluoro-2-methoxybenzene.
What is the SMILES notation for 4-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-fluoro-2-methoxybenzene?
The canonical SMILES for 4-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-fluoro-2-methoxybenzene is COCCc1ccc(C(Br)c2ccc(F)c(OC)c2)cc1.
What is the InChIKey of 4-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-fluoro-2-methoxybenzene?
The InChIKey is JXAWUIDKPYLJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFO2/c1-20-10-9-12-3-5-13(6-4-12)17(18)14-7-8-15(19)16(11-14)21-2/h3-8,11,17H,9-10H2,1-2H3.
What are the key properties of 4-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-fluoro-2-methoxybenzene?
4-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-fluoro-2-methoxybenzene has a molecular weight of 353.23 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-fluoro-2-methoxybenzene is sourced from PubChem (CID 81289235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).