4-bromo-2-iodo-6-(trifluoromethoxy)aniline

C7H4BrF3INO — CID 118817344

IUPAC4-bromo-2-iodo-6-(trifluoromethoxy)aniline
SMILESNc1c(I)cc(Br)cc1OC(F)(F)F
InChIInChI=1S/C7H4BrF3INO/c8-3-1-4(12)6(13)5(2-3)14-7(9,10)11/h1-2H,13H2
InChIKeyCXAMXYPWGGEGCJ-UHFFFAOYSA-N
MW381.92 g/mol
LogP3.53
Rot. Bonds1

About 4-bromo-2-iodo-6-(trifluoromethoxy)aniline

4-bromo-2-iodo-6-(trifluoromethoxy)aniline (PubChem CID 118817344) has the molecular formula C7H4BrF3INO and a molecular weight of 381.92 g/mol. Its IUPAC name is 4-bromo-2-iodo-6-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name4-bromo-2-iodo-6-(trifluoromethoxy)aniline
PubChem CID118817344
Molecular FormulaC7H4BrF3INO
Molecular Weight381.92 g/mol
Exact Mass380.85
IUPAC Name4-bromo-2-iodo-6-(trifluoromethoxy)aniline
SMILESNc1c(I)cc(Br)cc1OC(F)(F)F
InChIInChI=1S/C7H4BrF3INO/c8-3-1-4(12)6(13)5(2-3)14-7(9,10)11/h1-2H,13H2
InChIKeyCXAMXYPWGGEGCJ-UHFFFAOYSA-N
XLogP3.53
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.92
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-iodo-6-(trifluoromethoxy)aniline?
The IUPAC name of 4-bromo-2-iodo-6-(trifluoromethoxy)aniline (CID 118817344) is 4-bromo-2-iodo-6-(trifluoromethoxy)aniline.
What is the SMILES notation for 4-bromo-2-iodo-6-(trifluoromethoxy)aniline?
The canonical SMILES for 4-bromo-2-iodo-6-(trifluoromethoxy)aniline is Nc1c(I)cc(Br)cc1OC(F)(F)F.
What is the InChIKey of 4-bromo-2-iodo-6-(trifluoromethoxy)aniline?
The InChIKey is CXAMXYPWGGEGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF3INO/c8-3-1-4(12)6(13)5(2-3)14-7(9,10)11/h1-2H,13H2.
What are the key properties of 4-bromo-2-iodo-6-(trifluoromethoxy)aniline?
4-bromo-2-iodo-6-(trifluoromethoxy)aniline has a molecular weight of 381.92 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-iodo-6-(trifluoromethoxy)aniline is sourced from PubChem (CID 118817344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).