2-[1-bromo-2-(3-methoxyphenyl)ethyl]-1,3-difluoro-5-methoxybenzene

C16H15BrF2O2 — CID 63435285

IUPAC2-[1-bromo-2-(3-methoxyphenyl)ethyl]-1,3-difluoro-5-methoxybenzene
SMILESCOc1cccc(CC(Br)c2c(F)cc(OC)cc2F)c1
InChIInChI=1S/C16H15BrF2O2/c1-20-11-5-3-4-10(6-11)7-13(17)16-14(18)8-12(21-2)9-15(16)19/h3-6,8-9,13H,7H2,1-2H3
InChIKeyONXGWGTYPNGLNK-UHFFFAOYSA-N
MW357.19 g/mol
LogP4.66
Rot. Bonds5

About 2-[1-bromo-2-(3-methoxyphenyl)ethyl]-1,3-difluoro-5-methoxybenzene

2-[1-bromo-2-(3-methoxyphenyl)ethyl]-1,3-difluoro-5-methoxybenzene (PubChem CID 63435285) has the molecular formula C16H15BrF2O2 and a molecular weight of 357.19 g/mol. Its IUPAC name is 2-[1-bromo-2-(3-methoxyphenyl)ethyl]-1,3-difluoro-5-methoxybenzene.

Molecular Properties

Compound Name2-[1-bromo-2-(3-methoxyphenyl)ethyl]-1,3-difluoro-5-methoxybenzene
PubChem CID63435285
Molecular FormulaC16H15BrF2O2
Molecular Weight357.19 g/mol
Exact Mass356.02
IUPAC Name2-[1-bromo-2-(3-methoxyphenyl)ethyl]-1,3-difluoro-5-methoxybenzene
SMILESCOc1cccc(CC(Br)c2c(F)cc(OC)cc2F)c1
InChIInChI=1S/C16H15BrF2O2/c1-20-11-5-3-4-10(6-11)7-13(17)16-14(18)8-12(21-2)9-15(16)19/h3-6,8-9,13H,7H2,1-2H3
InChIKeyONXGWGTYPNGLNK-UHFFFAOYSA-N
XLogP4.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.19
LogP ≤ 54.66
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-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,4,5-trifluorobenzene
CID 103304439
1-[2-bromo-2-(4-fluorophenyl)ethyl]-3-methoxybenzene
CID 61086300
1-bromo-4-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-fluorobenzene
CID 55224466
1-[(2S)-2-bromopropyl]-3-methoxybenzene
CID 129368805
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-methoxybenzene
CID 63018011
2-[1-bromo-2-(2-methylphenyl)ethyl]-1,3-difluoro-5-methoxybenzene
CID 63435375
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81050350
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-methylbenzene
CID 63437571
1-[1-bromo-2-(3-chlorophenyl)ethyl]-2-fluoro-4-methoxybenzene
CID 63443710
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,4-dichlorobenzene
CID 63444300
2-[1-bromo-2-(3-fluorophenyl)ethyl]-1,3-dimethoxybenzene
CID 63543671
1-methoxy-3-(2-methoxypropyl)benzene
CID 56987806

Frequently Asked Questions

What is the IUPAC name of 2-[1-bromo-2-(3-methoxyphenyl)ethyl]-1,3-difluoro-5-methoxybenzene?
The IUPAC name of 2-[1-bromo-2-(3-methoxyphenyl)ethyl]-1,3-difluoro-5-methoxybenzene (CID 63435285) is 2-[1-bromo-2-(3-methoxyphenyl)ethyl]-1,3-difluoro-5-methoxybenzene.
What is the SMILES notation for 2-[1-bromo-2-(3-methoxyphenyl)ethyl]-1,3-difluoro-5-methoxybenzene?
The canonical SMILES for 2-[1-bromo-2-(3-methoxyphenyl)ethyl]-1,3-difluoro-5-methoxybenzene is COc1cccc(CC(Br)c2c(F)cc(OC)cc2F)c1.
What is the InChIKey of 2-[1-bromo-2-(3-methoxyphenyl)ethyl]-1,3-difluoro-5-methoxybenzene?
The InChIKey is ONXGWGTYPNGLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF2O2/c1-20-11-5-3-4-10(6-11)7-13(17)16-14(18)8-12(21-2)9-15(16)19/h3-6,8-9,13H,7H2,1-2H3.
What are the key properties of 2-[1-bromo-2-(3-methoxyphenyl)ethyl]-1,3-difluoro-5-methoxybenzene?
2-[1-bromo-2-(3-methoxyphenyl)ethyl]-1,3-difluoro-5-methoxybenzene has a molecular weight of 357.19 g/mol, XLogP of 4.66, 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-methoxyphenyl)ethyl]-1,3-difluoro-5-methoxybenzene is sourced from PubChem (CID 63435285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).