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

C7H2BrF3INO2 — CID 171033573

IUPAC1-bromo-3-iodo-5-nitro-2-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1cc(Br)c(C(F)(F)F)c(I)c1
InChIInChI=1S/C7H2BrF3INO2/c8-4-1-3(13(14)15)2-5(12)6(4)7(9,10)11/h1-2H
InChIKeyYCCGXIALUNMOIM-UHFFFAOYSA-N
MW395.90 g/mol
LogP3.98
Rot. Bonds1

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

1-bromo-3-iodo-5-nitro-2-(trifluoromethyl)benzene (PubChem CID 171033573) has the molecular formula C7H2BrF3INO2 and a molecular weight of 395.90 g/mol. Its IUPAC name is 1-bromo-3-iodo-5-nitro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-bromo-3-iodo-5-nitro-2-(trifluoromethyl)benzene
PubChem CID171033573
Molecular FormulaC7H2BrF3INO2
Molecular Weight395.90 g/mol
Exact Mass394.83
IUPAC Name1-bromo-3-iodo-5-nitro-2-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1cc(Br)c(C(F)(F)F)c(I)c1
InChIInChI=1S/C7H2BrF3INO2/c8-4-1-3(13(14)15)2-5(12)6(4)7(9,10)11/h1-2H
InChIKeyYCCGXIALUNMOIM-UHFFFAOYSA-N
XLogP3.98
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.90
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-difluoro-5-nitro-2-(trifluoromethyl)benzene
CID 57432868
1-bromo-2-methyl-5-nitro-3-(trifluoromethyl)benzene
CID 58563490
1-bromo-2-[[2-bromo-4-nitro-6-(trifluoromethyl)phenyl]methylsulfanylmethyl]-5-nitro-3-(trifluoromethyl)benzene
CID 167438260
1-bromo-2-methylsulfanyl-5-nitro-3-(trifluoromethyl)benzene
CID 175410759
1-bromo-5-methyl-3-nitro-2-(trifluoromethyl)benzene
CID 119001679
1,2-dibromo-3-fluoro-5-nitrobenzene
CID 118841496
3-bromo-4-iodo-6-nitro-1-benzothiophene
CID 131034011
3-bromo-5-fluoro-2-nitro-6-(trifluoromethyl)aniline
CID 118338194
1-bromo-4,5-diiodo-2-nitrobenzene
CID 11503393
1-[2-iodo-4-nitro-6-(trifluoromethyl)phenyl]pyrrolidine
CID 168513147
1-bromo-3-methyl-5-nitro-2-(trifluoromethylsulfanyl)benzene
CID 134625546
2-bromo-4-nitro-6-(trifluoromethoxy)phenol
CID 99770302

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-iodo-5-nitro-2-(trifluoromethyl)benzene?
The IUPAC name of 1-bromo-3-iodo-5-nitro-2-(trifluoromethyl)benzene (CID 171033573) is 1-bromo-3-iodo-5-nitro-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-bromo-3-iodo-5-nitro-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-bromo-3-iodo-5-nitro-2-(trifluoromethyl)benzene is O=[N+]([O-])c1cc(Br)c(C(F)(F)F)c(I)c1.
What is the InChIKey of 1-bromo-3-iodo-5-nitro-2-(trifluoromethyl)benzene?
The InChIKey is YCCGXIALUNMOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2BrF3INO2/c8-4-1-3(13(14)15)2-5(12)6(4)7(9,10)11/h1-2H.
What are the key properties of 1-bromo-3-iodo-5-nitro-2-(trifluoromethyl)benzene?
1-bromo-3-iodo-5-nitro-2-(trifluoromethyl)benzene has a molecular weight of 395.90 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-iodo-5-nitro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 171033573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).