2-bromo-1,3-diiodo-5-(trifluoromethoxy)benzene;2,6-diiodo-4-(trifluoromethoxy)aniline

C14H6BrF6I4NO2 — CID 158214774

IUPAC2-bromo-1,3-diiodo-5-(trifluoromethoxy)benzene;2,6-diiodo-4-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1cc(I)c(Br)c(I)c1.Nc1c(I)cc(OC(F)(F)F)cc1I
InChIInChI=1S/C7H2BrF3I2O.C7H4F3I2NO/c8-6-4(12)1-3(2-5(6)13)14-7(9,10)11;8-7(9,10)14-3-1-4(11)6(13)5(12)2-3/h1-2H;1-2H,13H2
InChIKeyGCMYXUTWQBWVTF-UHFFFAOYSA-N
MW921.71 g/mol
LogP7.93
Rot. Bonds2

About 2-bromo-1,3-diiodo-5-(trifluoromethoxy)benzene;2,6-diiodo-4-(trifluoromethoxy)aniline

2-bromo-1,3-diiodo-5-(trifluoromethoxy)benzene;2,6-diiodo-4-(trifluoromethoxy)aniline (PubChem CID 158214774) has the molecular formula C14H6BrF6I4NO2 and a molecular weight of 921.71 g/mol. Its IUPAC name is 2-bromo-1,3-diiodo-5-(trifluoromethoxy)benzene;2,6-diiodo-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name2-bromo-1,3-diiodo-5-(trifluoromethoxy)benzene;2,6-diiodo-4-(trifluoromethoxy)aniline
PubChem CID158214774
Molecular FormulaC14H6BrF6I4NO2
Molecular Weight921.71 g/mol
Exact Mass920.57
IUPAC Name2-bromo-1,3-diiodo-5-(trifluoromethoxy)benzene;2,6-diiodo-4-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1cc(I)c(Br)c(I)c1.Nc1c(I)cc(OC(F)(F)F)cc1I
InChIInChI=1S/C7H2BrF3I2O.C7H4F3I2NO/c8-6-4(12)1-3(2-5(6)13)14-7(9,10)11;8-7(9,10)14-3-1-4(11)6(13)5(12)2-3/h1-2H;1-2H,13H2
InChIKeyGCMYXUTWQBWVTF-UHFFFAOYSA-N
XLogP7.93
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.71
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,3-diiodo-5-(trifluoromethoxy)benzene;2,6-diiodo-4-(trifluoromethoxy)aniline?
The IUPAC name of 2-bromo-1,3-diiodo-5-(trifluoromethoxy)benzene;2,6-diiodo-4-(trifluoromethoxy)aniline (CID 158214774) is 2-bromo-1,3-diiodo-5-(trifluoromethoxy)benzene;2,6-diiodo-4-(trifluoromethoxy)aniline.
What is the SMILES notation for 2-bromo-1,3-diiodo-5-(trifluoromethoxy)benzene;2,6-diiodo-4-(trifluoromethoxy)aniline?
The canonical SMILES for 2-bromo-1,3-diiodo-5-(trifluoromethoxy)benzene;2,6-diiodo-4-(trifluoromethoxy)aniline is FC(F)(F)Oc1cc(I)c(Br)c(I)c1.Nc1c(I)cc(OC(F)(F)F)cc1I.
What is the InChIKey of 2-bromo-1,3-diiodo-5-(trifluoromethoxy)benzene;2,6-diiodo-4-(trifluoromethoxy)aniline?
The InChIKey is GCMYXUTWQBWVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2BrF3I2O.C7H4F3I2NO/c8-6-4(12)1-3(2-5(6)13)14-7(9,10)11;8-7(9,10)14-3-1-4(11)6(13)5(12)2-3/h1-2H;1-2H,13H2.
What are the key properties of 2-bromo-1,3-diiodo-5-(trifluoromethoxy)benzene;2,6-diiodo-4-(trifluoromethoxy)aniline?
2-bromo-1,3-diiodo-5-(trifluoromethoxy)benzene;2,6-diiodo-4-(trifluoromethoxy)aniline has a molecular weight of 921.71 g/mol, XLogP of 7.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,3-diiodo-5-(trifluoromethoxy)benzene;2,6-diiodo-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 158214774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).