1-bromo-5-[1-bromo-3-(2,2-difluoroethoxy)propyl]-2-fluoro-4-methoxybenzene

C12H13Br2F3O2 — CID 103396429

IUPAC1-bromo-5-[1-bromo-3-(2,2-difluoroethoxy)propyl]-2-fluoro-4-methoxybenzene
SMILESCOc1cc(F)c(Br)cc1C(Br)CCOCC(F)F
InChIInChI=1S/C12H13Br2F3O2/c1-18-11-5-10(15)9(14)4-7(11)8(13)2-3-19-6-12(16)17/h4-5,8,12H,2-3,6H2,1H3
InChIKeyJYKDZCXFKLWFJX-UHFFFAOYSA-N
MW406.04 g/mol
LogP4.70
Rot. Bonds7

About 1-bromo-5-[1-bromo-3-(2,2-difluoroethoxy)propyl]-2-fluoro-4-methoxybenzene

1-bromo-5-[1-bromo-3-(2,2-difluoroethoxy)propyl]-2-fluoro-4-methoxybenzene (PubChem CID 103396429) has the molecular formula C12H13Br2F3O2 and a molecular weight of 406.04 g/mol. Its IUPAC name is 1-bromo-5-[1-bromo-3-(2,2-difluoroethoxy)propyl]-2-fluoro-4-methoxybenzene.

Molecular Properties

Compound Name1-bromo-5-[1-bromo-3-(2,2-difluoroethoxy)propyl]-2-fluoro-4-methoxybenzene
PubChem CID103396429
Molecular FormulaC12H13Br2F3O2
Molecular Weight406.04 g/mol
Exact Mass403.92
IUPAC Name1-bromo-5-[1-bromo-3-(2,2-difluoroethoxy)propyl]-2-fluoro-4-methoxybenzene
SMILESCOc1cc(F)c(Br)cc1C(Br)CCOCC(F)F
InChIInChI=1S/C12H13Br2F3O2/c1-18-11-5-10(15)9(14)4-7(11)8(13)2-3-19-6-12(16)17/h4-5,8,12H,2-3,6H2,1H3
InChIKeyJYKDZCXFKLWFJX-UHFFFAOYSA-N
XLogP4.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.04
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-5-(1-bromo-2-ethylbutyl)-2-fluoro-4-methoxybenzene
CID 103396544
1-(5-bromo-4-fluoro-2-methoxyphenyl)pentan-1-amine
CID 103394326
1-(5-bromo-4-fluoro-2-methoxyphenyl)-N-methylbutan-1-amine
CID 103394558
1-bromo-5-[1-bromo-2-(3-fluorophenyl)ethyl]-2-fluoro-4-methoxybenzene
CID 103396441
1-bromo-5-[bromo-(2,6-difluorophenyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396481
1-bromo-5-[bromo-(2-methylcyclopropyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396390
1-(5-bromo-4-fluoro-2-methoxyphenyl)nonan-1-amine
CID 103394461
4-[1-bromo-3-(2,2-difluoroethoxy)propyl]-1,2-diethoxybenzene
CID 103210882
4-(2,2-difluoroethoxy)-1-(3-fluoro-4-methoxyphenyl)-N-methylbutan-2-amine
CID 103149423
1-(5-bromo-4-fluoro-2-methoxyphenyl)-2,2,2-trifluoroethanamine
CID 103394303
4-(5-bromo-4-fluoro-2-methoxyphenyl)pentanoic acid
CID 103394271
1-bromo-5-(1-chloro-2,2,3,3-tetrafluoropropyl)-2-fluoro-4-methoxybenzene
CID 103396376

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-[1-bromo-3-(2,2-difluoroethoxy)propyl]-2-fluoro-4-methoxybenzene?
The IUPAC name of 1-bromo-5-[1-bromo-3-(2,2-difluoroethoxy)propyl]-2-fluoro-4-methoxybenzene (CID 103396429) is 1-bromo-5-[1-bromo-3-(2,2-difluoroethoxy)propyl]-2-fluoro-4-methoxybenzene.
What is the SMILES notation for 1-bromo-5-[1-bromo-3-(2,2-difluoroethoxy)propyl]-2-fluoro-4-methoxybenzene?
The canonical SMILES for 1-bromo-5-[1-bromo-3-(2,2-difluoroethoxy)propyl]-2-fluoro-4-methoxybenzene is COc1cc(F)c(Br)cc1C(Br)CCOCC(F)F.
What is the InChIKey of 1-bromo-5-[1-bromo-3-(2,2-difluoroethoxy)propyl]-2-fluoro-4-methoxybenzene?
The InChIKey is JYKDZCXFKLWFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2F3O2/c1-18-11-5-10(15)9(14)4-7(11)8(13)2-3-19-6-12(16)17/h4-5,8,12H,2-3,6H2,1H3.
What are the key properties of 1-bromo-5-[1-bromo-3-(2,2-difluoroethoxy)propyl]-2-fluoro-4-methoxybenzene?
1-bromo-5-[1-bromo-3-(2,2-difluoroethoxy)propyl]-2-fluoro-4-methoxybenzene has a molecular weight of 406.04 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-[1-bromo-3-(2,2-difluoroethoxy)propyl]-2-fluoro-4-methoxybenzene is sourced from PubChem (CID 103396429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).