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

C7H4BrF3IN — CID 130699155

IUPAC3-bromo-4-iodo-2-(trifluoromethyl)aniline
SMILESNc1ccc(I)c(Br)c1C(F)(F)F
InChIInChI=1S/C7H4BrF3IN/c8-6-3(12)1-2-4(13)5(6)7(9,10)11/h1-2H,13H2
InChIKeyBAKKVFLJNHGGTG-UHFFFAOYSA-N
MW365.92 g/mol
LogP3.65
Rot. Bonds

About 3-bromo-4-iodo-2-(trifluoromethyl)aniline

3-bromo-4-iodo-2-(trifluoromethyl)aniline (PubChem CID 130699155) has the molecular formula C7H4BrF3IN and a molecular weight of 365.92 g/mol. Its IUPAC name is 3-bromo-4-iodo-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-bromo-4-iodo-2-(trifluoromethyl)aniline
PubChem CID130699155
Molecular FormulaC7H4BrF3IN
Molecular Weight365.92 g/mol
Exact Mass364.85
IUPAC Name3-bromo-4-iodo-2-(trifluoromethyl)aniline
SMILESNc1ccc(I)c(Br)c1C(F)(F)F
InChIInChI=1S/C7H4BrF3IN/c8-6-3(12)1-2-4(13)5(6)7(9,10)11/h1-2H,13H2
InChIKeyBAKKVFLJNHGGTG-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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Related Compounds

4-iodo-2,3-bis(trifluoromethyl)aniline
CID 119023221
4-bromo-3-iodo-2-(trifluoromethyl)aniline
CID 118828640
4-amino-2-bromo-3-(trifluoromethyl)phenol
CID 130632614
6-amino-3-iodo-2-(trifluoromethyl)benzoic acid
CID 131300034
4-amino-2-bromo-3-(trifluoromethyl)benzenesulfonyl chloride
CID 118840543
4-fluoro-3-iodo-2-(trifluoromethyl)aniline
CID 130935825
[6-bromo-3-iodo-2-(trifluoromethyl)phenyl]methanamine
CID 171019356
2-bromo-3-(trifluoromethyl)pyridin-4-amine
CID 118846163
2-bromo-4-iodo-3-(trifluoromethyl)benzamide
CID 171002470
2-bromo-1-(difluoromethyl)-4-iodo-3-(trifluoromethyl)benzene
CID 171002749
2-bromo-1-(bromomethyl)-4-iodo-3-(trifluoromethyl)benzene
CID 171002696
2-bromo-6-iodo-3-(trifluoromethoxy)aniline
CID 119002168

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-iodo-2-(trifluoromethyl)aniline?
The IUPAC name of 3-bromo-4-iodo-2-(trifluoromethyl)aniline (CID 130699155) is 3-bromo-4-iodo-2-(trifluoromethyl)aniline.
What is the SMILES notation for 3-bromo-4-iodo-2-(trifluoromethyl)aniline?
The canonical SMILES for 3-bromo-4-iodo-2-(trifluoromethyl)aniline is Nc1ccc(I)c(Br)c1C(F)(F)F.
What is the InChIKey of 3-bromo-4-iodo-2-(trifluoromethyl)aniline?
The InChIKey is BAKKVFLJNHGGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF3IN/c8-6-3(12)1-2-4(13)5(6)7(9,10)11/h1-2H,13H2.
What are the key properties of 3-bromo-4-iodo-2-(trifluoromethyl)aniline?
3-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 3-bromo-4-iodo-2-(trifluoromethyl)aniline is sourced from PubChem (CID 130699155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).