2-[1-bromo-2-(3-fluorophenyl)ethyl]-1,3-dimethoxybenzene

C16H16BrFO2 — CID 63543671

IUPAC2-[1-bromo-2-(3-fluorophenyl)ethyl]-1,3-dimethoxybenzene
SMILESCOc1cccc(OC)c1C(Br)Cc1cccc(F)c1
InChIInChI=1S/C16H16BrFO2/c1-19-14-7-4-8-15(20-2)16(14)13(17)10-11-5-3-6-12(18)9-11/h3-9,13H,10H2,1-2H3
InChIKeyNHSRXNGMWOVFCY-UHFFFAOYSA-N
MW339.20 g/mol
LogP4.52
Rot. Bonds5

About 2-[1-bromo-2-(3-fluorophenyl)ethyl]-1,3-dimethoxybenzene

2-[1-bromo-2-(3-fluorophenyl)ethyl]-1,3-dimethoxybenzene (PubChem CID 63543671) has the molecular formula C16H16BrFO2 and a molecular weight of 339.20 g/mol. Its IUPAC name is 2-[1-bromo-2-(3-fluorophenyl)ethyl]-1,3-dimethoxybenzene.

Molecular Properties

Compound Name2-[1-bromo-2-(3-fluorophenyl)ethyl]-1,3-dimethoxybenzene
PubChem CID63543671
Molecular FormulaC16H16BrFO2
Molecular Weight339.20 g/mol
Exact Mass338.03
IUPAC Name2-[1-bromo-2-(3-fluorophenyl)ethyl]-1,3-dimethoxybenzene
SMILESCOc1cccc(OC)c1C(Br)Cc1cccc(F)c1
InChIInChI=1S/C16H16BrFO2/c1-19-14-7-4-8-15(20-2)16(14)13(17)10-11-5-3-6-12(18)9-11/h3-9,13H,10H2,1-2H3
InChIKeyNHSRXNGMWOVFCY-UHFFFAOYSA-N
XLogP4.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 54.52
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

1-bromo-5-[1-bromo-2-(3-fluorophenyl)ethyl]-2-fluoro-4-methoxybenzene
CID 103396441
1-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-2-methoxybenzene
CID 66041110
1-(2,2-dibromoethyl)-3-fluorobenzene
CID 89414969
2-[1-bromo-2-(3-methoxyphenyl)ethyl]-1,3-difluoro-5-methoxybenzene
CID 63435285
1-[2-bromo-2-(4-fluorophenyl)ethyl]-3-methoxybenzene
CID 61086300
1-(3-fluoro-4-methoxyphenyl)-3-(3-fluorophenyl)propan-2-ol
CID 62608783
1-(2-bromo-4,5-dimethoxyphenyl)-2-(3-fluorophenyl)ethanamine
CID 43118220
1-[1-bromo-2-(3-fluorophenyl)ethyl]-2,4,5-trifluorobenzene
CID 103304292
1-[2-bromo-2-(4-tert-butylphenyl)ethyl]-3-fluorobenzene
CID 63439710
1-(3-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)ethanol
CID 61082269
1-(2-bromo-3,3-dimethylbutyl)-3-fluorobenzene
CID 63543994
2-bromo-4-[1-bromo-2-(3-fluorophenyl)ethyl]-1-ethoxybenzene
CID 104661676

Frequently Asked Questions

What is the IUPAC name of 2-[1-bromo-2-(3-fluorophenyl)ethyl]-1,3-dimethoxybenzene?
The IUPAC name of 2-[1-bromo-2-(3-fluorophenyl)ethyl]-1,3-dimethoxybenzene (CID 63543671) is 2-[1-bromo-2-(3-fluorophenyl)ethyl]-1,3-dimethoxybenzene.
What is the SMILES notation for 2-[1-bromo-2-(3-fluorophenyl)ethyl]-1,3-dimethoxybenzene?
The canonical SMILES for 2-[1-bromo-2-(3-fluorophenyl)ethyl]-1,3-dimethoxybenzene is COc1cccc(OC)c1C(Br)Cc1cccc(F)c1.
What is the InChIKey of 2-[1-bromo-2-(3-fluorophenyl)ethyl]-1,3-dimethoxybenzene?
The InChIKey is NHSRXNGMWOVFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFO2/c1-19-14-7-4-8-15(20-2)16(14)13(17)10-11-5-3-6-12(18)9-11/h3-9,13H,10H2,1-2H3.
What are the key properties of 2-[1-bromo-2-(3-fluorophenyl)ethyl]-1,3-dimethoxybenzene?
2-[1-bromo-2-(3-fluorophenyl)ethyl]-1,3-dimethoxybenzene has a molecular weight of 339.20 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-bromo-2-(3-fluorophenyl)ethyl]-1,3-dimethoxybenzene is sourced from PubChem (CID 63543671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).