1-bromo-2-iodo-3-(trifluoromethoxy)-5-(trifluoromethyl)benzene

C8H2BrF6IO — CID 171008016

IUPAC1-bromo-2-iodo-3-(trifluoromethoxy)-5-(trifluoromethyl)benzene
SMILESFC(F)(F)Oc1cc(C(F)(F)F)cc(Br)c1I
InChIInChI=1S/C8H2BrF6IO/c9-4-1-3(7(10,11)12)2-5(6(4)16)17-8(13,14)15/h1-2H
InChIKeyYFWMZBVCVFVUSM-UHFFFAOYSA-N
MW434.90 g/mol
LogP4.97
Rot. Bonds1

About 1-bromo-2-iodo-3-(trifluoromethoxy)-5-(trifluoromethyl)benzene

1-bromo-2-iodo-3-(trifluoromethoxy)-5-(trifluoromethyl)benzene (PubChem CID 171008016) has the molecular formula C8H2BrF6IO and a molecular weight of 434.90 g/mol. Its IUPAC name is 1-bromo-2-iodo-3-(trifluoromethoxy)-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-bromo-2-iodo-3-(trifluoromethoxy)-5-(trifluoromethyl)benzene
PubChem CID171008016
Molecular FormulaC8H2BrF6IO
Molecular Weight434.90 g/mol
Exact Mass433.82
IUPAC Name1-bromo-2-iodo-3-(trifluoromethoxy)-5-(trifluoromethyl)benzene
SMILESFC(F)(F)Oc1cc(C(F)(F)F)cc(Br)c1I
InChIInChI=1S/C8H2BrF6IO/c9-4-1-3(7(10,11)12)2-5(6(4)16)17-8(13,14)15/h1-2H
InChIKeyYFWMZBVCVFVUSM-UHFFFAOYSA-N
XLogP4.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.90
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,5-dibromo-2-iodo-3-(trifluoromethoxy)benzene
CID 26599128
4,6-dibromo-3-iodo-2-(trifluoromethoxy)pyridine
CID 118812318
1-bromo-5-fluoro-4-iodo-2-(trifluoromethoxy)benzene
CID 171033218
1-bromo-2-fluoro-5-iodo-3-(trifluoromethoxy)benzene
CID 171033225
5-fluoro-2-iodo-3-(trifluoromethoxy)aniline
CID 130882933
1-(trifluoromethoxy)-3,5-bis(trifluoromethyl)benzene
CID 18994644
1,2-dibromo-5-chloro-3-(trifluoromethoxy)benzene
CID 171006255
5-bromo-2-fluoro-4-(trifluoromethoxy)phenol
CID 130863182
1-bromo-2-fluoro-5-(trifluoromethoxy)-4-(trifluoromethyl)benzene
CID 171033015
1,3-dibromo-2-methyl-5-(trifluoromethyl)benzene;ethane
CID 144858961
1-fluoro-2,5-diiodo-4-(trifluoromethoxy)benzene
CID 118841669
4-bromo-5-(trifluoromethoxy)benzene-1,2-diamine
CID 26985379

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-iodo-3-(trifluoromethoxy)-5-(trifluoromethyl)benzene?
The IUPAC name of 1-bromo-2-iodo-3-(trifluoromethoxy)-5-(trifluoromethyl)benzene (CID 171008016) is 1-bromo-2-iodo-3-(trifluoromethoxy)-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1-bromo-2-iodo-3-(trifluoromethoxy)-5-(trifluoromethyl)benzene?
The canonical SMILES for 1-bromo-2-iodo-3-(trifluoromethoxy)-5-(trifluoromethyl)benzene is FC(F)(F)Oc1cc(C(F)(F)F)cc(Br)c1I.
What is the InChIKey of 1-bromo-2-iodo-3-(trifluoromethoxy)-5-(trifluoromethyl)benzene?
The InChIKey is YFWMZBVCVFVUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2BrF6IO/c9-4-1-3(7(10,11)12)2-5(6(4)16)17-8(13,14)15/h1-2H.
What are the key properties of 1-bromo-2-iodo-3-(trifluoromethoxy)-5-(trifluoromethyl)benzene?
1-bromo-2-iodo-3-(trifluoromethoxy)-5-(trifluoromethyl)benzene has a molecular weight of 434.90 g/mol, XLogP of 4.97, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-iodo-3-(trifluoromethoxy)-5-(trifluoromethyl)benzene is sourced from PubChem (CID 171008016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).