1-bromo-4-[(E)-1,2-difluoro-2-(2-phenylphenoxy)ethenoxy]benzene

C20H13BrF2O2 — CID 135002429

IUPAC1-bromo-4-[(E)-1,2-difluoro-2-(2-phenylphenoxy)ethenoxy]benzene
SMILESF/C(Oc1ccc(Br)cc1)=C(/F)Oc1ccccc1-c1ccccc1
InChIInChI=1S/C20H13BrF2O2/c21-15-10-12-16(13-11-15)24-19(22)20(23)25-18-9-5-4-8-17(18)14-6-2-1-3-7-14/h1-13H/b20-19+
InChIKeyHEHMSJDRJISCSZ-FMQUCBEESA-N
MW403.22 g/mol
LogP6.64
Rot. Bonds5

About 1-bromo-4-[(E)-1,2-difluoro-2-(2-phenylphenoxy)ethenoxy]benzene

1-bromo-4-[(E)-1,2-difluoro-2-(2-phenylphenoxy)ethenoxy]benzene (PubChem CID 135002429) has the molecular formula C20H13BrF2O2 and a molecular weight of 403.22 g/mol. Its IUPAC name is 1-bromo-4-[(E)-1,2-difluoro-2-(2-phenylphenoxy)ethenoxy]benzene.

Molecular Properties

Compound Name1-bromo-4-[(E)-1,2-difluoro-2-(2-phenylphenoxy)ethenoxy]benzene
PubChem CID135002429
Molecular FormulaC20H13BrF2O2
Molecular Weight403.22 g/mol
Exact Mass402.01
IUPAC Name1-bromo-4-[(E)-1,2-difluoro-2-(2-phenylphenoxy)ethenoxy]benzene
SMILESF/C(Oc1ccc(Br)cc1)=C(/F)Oc1ccccc1-c1ccccc1
InChIInChI=1S/C20H13BrF2O2/c21-15-10-12-16(13-11-15)24-19(22)20(23)25-18-9-5-4-8-17(18)14-6-2-1-3-7-14/h1-13H/b20-19+
InChIKeyHEHMSJDRJISCSZ-FMQUCBEESA-N
XLogP6.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.22
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

5,5'-Dibromo-2,2'-dimethoxybiphenyl
CID 378886
4-(Benzyloxy)-1-bromo-2-fluorobenzene
CID 22273933
Benzene, 1-(4-bromophenoxy)-3-((2-(4-fluorophenyl)-2-methylbutoxy)methyl)-
CID 3067123
Benzene, 1-(4-bromophenoxy)-3-((2-(4-(difluoromethoxy)phenyl)-2-methylpropoxy)methyl)-
CID 3067137
Benzene, 1-(4-bromophenoxy)-3-((2-(3-(trifluoromethyl)phenyl)-2-methylpropoxy)methyl)-
CID 3067148
4-Bromo-1-methoxy-2-(nonafluorobutyl)benzene
CID 85871526
4-Bromo-4'-(trifluoromethoxy)-1,1'-biphenyl
CID 23242774
1-(Benzyloxy)-4-bromo-2,3-difluorobenzene
CID 26599266
5-Bromo-2-methoxytriphenylmethanol
CID 3499772
4-Bromo-2-tert-butyl-1-methoxybenzene
CID 3733898
1-[(4-Bromophenoxy)methyl]-2-fluorobenzene
CID 22630252
4-Bromo-2-methyl-1-(trifluoromethoxy)benzene
CID 40427090

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(E)-1,2-difluoro-2-(2-phenylphenoxy)ethenoxy]benzene?
The IUPAC name of 1-bromo-4-[(E)-1,2-difluoro-2-(2-phenylphenoxy)ethenoxy]benzene (CID 135002429) is 1-bromo-4-[(E)-1,2-difluoro-2-(2-phenylphenoxy)ethenoxy]benzene.
What is the SMILES notation for 1-bromo-4-[(E)-1,2-difluoro-2-(2-phenylphenoxy)ethenoxy]benzene?
The canonical SMILES for 1-bromo-4-[(E)-1,2-difluoro-2-(2-phenylphenoxy)ethenoxy]benzene is F/C(Oc1ccc(Br)cc1)=C(/F)Oc1ccccc1-c1ccccc1.
What is the InChIKey of 1-bromo-4-[(E)-1,2-difluoro-2-(2-phenylphenoxy)ethenoxy]benzene?
The InChIKey is HEHMSJDRJISCSZ-FMQUCBEESA-N. The full InChI is InChI=1S/C20H13BrF2O2/c21-15-10-12-16(13-11-15)24-19(22)20(23)25-18-9-5-4-8-17(18)14-6-2-1-3-7-14/h1-13H/b20-19+.
What are the key properties of 1-bromo-4-[(E)-1,2-difluoro-2-(2-phenylphenoxy)ethenoxy]benzene?
1-bromo-4-[(E)-1,2-difluoro-2-(2-phenylphenoxy)ethenoxy]benzene has a molecular weight of 403.22 g/mol, XLogP of 6.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(E)-1,2-difluoro-2-(2-phenylphenoxy)ethenoxy]benzene is sourced from PubChem (CID 135002429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).