4-bromo-1-[chloro-[4-(2-methoxyethyl)phenyl]methyl]-2-fluorobenzene

C16H15BrClFO — CID 63429439

IUPAC4-bromo-1-[chloro-[4-(2-methoxyethyl)phenyl]methyl]-2-fluorobenzene
SMILESCOCCc1ccc(C(Cl)c2ccc(Br)cc2F)cc1
InChIInChI=1S/C16H15BrClFO/c1-20-9-8-11-2-4-12(5-3-11)16(18)14-7-6-13(17)10-15(14)19/h2-7,10,16H,8-9H2,1H3
InChIKeyRMZFJVODVGBKNK-UHFFFAOYSA-N
MW357.65 g/mol
LogP5.11
Rot. Bonds5

About 4-bromo-1-[chloro-[4-(2-methoxyethyl)phenyl]methyl]-2-fluorobenzene

4-bromo-1-[chloro-[4-(2-methoxyethyl)phenyl]methyl]-2-fluorobenzene (PubChem CID 63429439) has the molecular formula C16H15BrClFO and a molecular weight of 357.65 g/mol. Its IUPAC name is 4-bromo-1-[chloro-[4-(2-methoxyethyl)phenyl]methyl]-2-fluorobenzene.

Molecular Properties

Compound Name4-bromo-1-[chloro-[4-(2-methoxyethyl)phenyl]methyl]-2-fluorobenzene
PubChem CID63429439
Molecular FormulaC16H15BrClFO
Molecular Weight357.65 g/mol
Exact Mass356.00
IUPAC Name4-bromo-1-[chloro-[4-(2-methoxyethyl)phenyl]methyl]-2-fluorobenzene
SMILESCOCCc1ccc(C(Cl)c2ccc(Br)cc2F)cc1
InChIInChI=1S/C16H15BrClFO/c1-20-9-8-11-2-4-12(5-3-11)16(18)14-7-6-13(17)10-15(14)19/h2-7,10,16H,8-9H2,1H3
InChIKeyRMZFJVODVGBKNK-UHFFFAOYSA-N
XLogP5.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.65
LogP ≤ 55.11
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

4-bromo-1-[chloro-(4-chlorophenyl)methyl]-2-fluorobenzene
CID 55199444
1-[chloro-[4-(2-methoxyethyl)phenyl]methyl]-3,5-difluorobenzene
CID 61085120
4-bromo-1-[(4-tert-butylphenyl)-chloromethyl]-2-fluorobenzene
CID 63431865
4-bromo-1-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-2-methoxybenzene
CID 115369852
4-bromo-1-[chloro-[4-(2-methylbutan-2-yl)phenyl]methyl]-2-fluorobenzene
CID 66257841
2-[chloro-[4-(2-methoxyethyl)phenyl]methyl]-1-methoxy-4-methylbenzene
CID 62504750
1-[bromo-(4-fluorophenyl)methyl]-4-(2-methoxyethyl)benzene
CID 61096683
4-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-2-fluorobenzene
CID 63427826
4-bromo-2-[chloro-[4-(2-methylpropyl)phenyl]methyl]-1-fluorobenzene
CID 63430619
1-(4-bromo-2-fluorophenyl)-2-methoxyethanamine
CID 112693311
2-[chloro-[4-(2-methoxyethyl)phenyl]methyl]-1,3,5-trimethylbenzene
CID 63429785
4-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-fluoro-2-methoxybenzene
CID 81289235

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[chloro-[4-(2-methoxyethyl)phenyl]methyl]-2-fluorobenzene?
The IUPAC name of 4-bromo-1-[chloro-[4-(2-methoxyethyl)phenyl]methyl]-2-fluorobenzene (CID 63429439) is 4-bromo-1-[chloro-[4-(2-methoxyethyl)phenyl]methyl]-2-fluorobenzene.
What is the SMILES notation for 4-bromo-1-[chloro-[4-(2-methoxyethyl)phenyl]methyl]-2-fluorobenzene?
The canonical SMILES for 4-bromo-1-[chloro-[4-(2-methoxyethyl)phenyl]methyl]-2-fluorobenzene is COCCc1ccc(C(Cl)c2ccc(Br)cc2F)cc1.
What is the InChIKey of 4-bromo-1-[chloro-[4-(2-methoxyethyl)phenyl]methyl]-2-fluorobenzene?
The InChIKey is RMZFJVODVGBKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClFO/c1-20-9-8-11-2-4-12(5-3-11)16(18)14-7-6-13(17)10-15(14)19/h2-7,10,16H,8-9H2,1H3.
What are the key properties of 4-bromo-1-[chloro-[4-(2-methoxyethyl)phenyl]methyl]-2-fluorobenzene?
4-bromo-1-[chloro-[4-(2-methoxyethyl)phenyl]methyl]-2-fluorobenzene has a molecular weight of 357.65 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[chloro-[4-(2-methoxyethyl)phenyl]methyl]-2-fluorobenzene is sourced from PubChem (CID 63429439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).