5-bromo-4-iodo-2-(trifluoromethyl)aniline

C7H4BrF3IN — CID 130730619

IUPAC5-bromo-4-iodo-2-(trifluoromethyl)aniline
SMILESNc1cc(Br)c(I)cc1C(F)(F)F
InChIInChI=1S/C7H4BrF3IN/c8-4-2-6(13)3(1-5(4)12)7(9,10)11/h1-2H,13H2
InChIKeyNRYZBWOCIRGAND-UHFFFAOYSA-N
MW365.92 g/mol
LogP3.65
Rot. Bonds

About 5-bromo-4-iodo-2-(trifluoromethyl)aniline

5-bromo-4-iodo-2-(trifluoromethyl)aniline (PubChem CID 130730619) has the molecular formula C7H4BrF3IN and a molecular weight of 365.92 g/mol. Its IUPAC name is 5-bromo-4-iodo-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name5-bromo-4-iodo-2-(trifluoromethyl)aniline
PubChem CID130730619
Molecular FormulaC7H4BrF3IN
Molecular Weight365.92 g/mol
Exact Mass364.85
IUPAC Name5-bromo-4-iodo-2-(trifluoromethyl)aniline
SMILESNc1cc(Br)c(I)cc1C(F)(F)F
InChIInChI=1S/C7H4BrF3IN/c8-4-2-6(13)3(1-5(4)12)7(9,10)11/h1-2H,13H2
InChIKeyNRYZBWOCIRGAND-UHFFFAOYSA-N
XLogP3.65
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.92
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 5-bromo-4-iodo-2-(trifluoromethyl)aniline?
The IUPAC name of 5-bromo-4-iodo-2-(trifluoromethyl)aniline (CID 130730619) is 5-bromo-4-iodo-2-(trifluoromethyl)aniline.
What is the SMILES notation for 5-bromo-4-iodo-2-(trifluoromethyl)aniline?
The canonical SMILES for 5-bromo-4-iodo-2-(trifluoromethyl)aniline is Nc1cc(Br)c(I)cc1C(F)(F)F.
What is the InChIKey of 5-bromo-4-iodo-2-(trifluoromethyl)aniline?
The InChIKey is NRYZBWOCIRGAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF3IN/c8-4-2-6(13)3(1-5(4)12)7(9,10)11/h1-2H,13H2.
What are the key properties of 5-bromo-4-iodo-2-(trifluoromethyl)aniline?
5-bromo-4-iodo-2-(trifluoromethyl)aniline has a molecular weight of 365.92 g/mol, XLogP of 3.65, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-iodo-2-(trifluoromethyl)aniline is sourced from PubChem (CID 130730619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).