1-bromo-4-[1-[1-(4-bromo-2,5-difluorophenyl)ethoxy]ethyl]-2,5-difluorobenzene

C16H12Br2F4O — CID 175031707

IUPAC1-bromo-4-[1-[1-(4-bromo-2,5-difluorophenyl)ethoxy]ethyl]-2,5-difluorobenzene
SMILESCC(OC(C)c1cc(F)c(Br)cc1F)c1cc(F)c(Br)cc1F
InChIInChI=1S/C16H12Br2F4O/c1-7(9-3-15(21)11(17)5-13(9)19)23-8(2)10-4-16(22)12(18)6-14(10)20/h3-8H,1-2H3
InChIKeyUCPNZKADFXDTMZ-UHFFFAOYSA-N
MW456.07 g/mol
LogP6.61
Rot. Bonds4

About 1-bromo-4-[1-[1-(4-bromo-2,5-difluorophenyl)ethoxy]ethyl]-2,5-difluorobenzene

1-bromo-4-[1-[1-(4-bromo-2,5-difluorophenyl)ethoxy]ethyl]-2,5-difluorobenzene (PubChem CID 175031707) has the molecular formula C16H12Br2F4O and a molecular weight of 456.07 g/mol. Its IUPAC name is 1-bromo-4-[1-[1-(4-bromo-2,5-difluorophenyl)ethoxy]ethyl]-2,5-difluorobenzene.

Molecular Properties

Compound Name1-bromo-4-[1-[1-(4-bromo-2,5-difluorophenyl)ethoxy]ethyl]-2,5-difluorobenzene
PubChem CID175031707
Molecular FormulaC16H12Br2F4O
Molecular Weight456.07 g/mol
Exact Mass453.92
IUPAC Name1-bromo-4-[1-[1-(4-bromo-2,5-difluorophenyl)ethoxy]ethyl]-2,5-difluorobenzene
SMILESCC(OC(C)c1cc(F)c(Br)cc1F)c1cc(F)c(Br)cc1F
InChIInChI=1S/C16H12Br2F4O/c1-7(9-3-15(21)11(17)5-13(9)19)23-8(2)10-4-16(22)12(18)6-14(10)20/h3-8H,1-2H3
InChIKeyUCPNZKADFXDTMZ-UHFFFAOYSA-N
XLogP6.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.07
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-bromo-2,5-difluoro-4-propan-2-ylbenzene
CID 58333577
(R)-N-[(1S)-1-(4-bromo-2,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 90347558
1-(4-bromo-2,5-difluorophenyl)-2-cyclopropyl-N-methylpropan-1-amine
CID 83154592
(1S)-1-(2-bromo-4,5-difluorophenyl)-N-methylethanamine
CID 131091332
2-(4-bromo-2,5-difluorophenyl)butanoic acid
CID 84811511
1-(4-bromo-2,5-difluorophenyl)-3,3,3-trifluoro-N-methyl-2-(trifluoromethyl)propan-1-amine
CID 103309676
1-(4-bromo-2,5-difluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103207612
1-(4-bromo-2,5-difluorophenyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103207615
1-bromo-4-[bromo-(2-methylsulfanylphenyl)methyl]-2,5-difluorobenzene
CID 79206926
methyl 4-(4-bromo-2,5-difluorophenyl)-3,4-dihydroxybutanoate
CID 171896702
(4-bromo-2,5-difluorophenyl)-(5-bromo-2-methylphenyl)methanamine
CID 65307701
1-bromo-4-[chloro-(1-methylcyclohexyl)methyl]-2,5-difluorobenzene
CID 106828571

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[1-[1-(4-bromo-2,5-difluorophenyl)ethoxy]ethyl]-2,5-difluorobenzene?
The IUPAC name of 1-bromo-4-[1-[1-(4-bromo-2,5-difluorophenyl)ethoxy]ethyl]-2,5-difluorobenzene (CID 175031707) is 1-bromo-4-[1-[1-(4-bromo-2,5-difluorophenyl)ethoxy]ethyl]-2,5-difluorobenzene.
What is the SMILES notation for 1-bromo-4-[1-[1-(4-bromo-2,5-difluorophenyl)ethoxy]ethyl]-2,5-difluorobenzene?
The canonical SMILES for 1-bromo-4-[1-[1-(4-bromo-2,5-difluorophenyl)ethoxy]ethyl]-2,5-difluorobenzene is CC(OC(C)c1cc(F)c(Br)cc1F)c1cc(F)c(Br)cc1F.
What is the InChIKey of 1-bromo-4-[1-[1-(4-bromo-2,5-difluorophenyl)ethoxy]ethyl]-2,5-difluorobenzene?
The InChIKey is UCPNZKADFXDTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2F4O/c1-7(9-3-15(21)11(17)5-13(9)19)23-8(2)10-4-16(22)12(18)6-14(10)20/h3-8H,1-2H3.
What are the key properties of 1-bromo-4-[1-[1-(4-bromo-2,5-difluorophenyl)ethoxy]ethyl]-2,5-difluorobenzene?
1-bromo-4-[1-[1-(4-bromo-2,5-difluorophenyl)ethoxy]ethyl]-2,5-difluorobenzene has a molecular weight of 456.07 g/mol, XLogP of 6.61, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[1-[1-(4-bromo-2,5-difluorophenyl)ethoxy]ethyl]-2,5-difluorobenzene is sourced from PubChem (CID 175031707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).