2-(2,2-dibromoethenyl)-5-(trifluoromethyl)aniline

C9H6Br2F3N — CID 11501095

IUPAC2-(2,2-dibromoethenyl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1C=C(Br)Br
InChIInChI=1S/C9H6Br2F3N/c10-8(11)3-5-1-2-6(4-7(5)15)9(12,13)14/h1-4H,15H2
InChIKeyFIKXHFBTBWQVSK-UHFFFAOYSA-N
MW344.96 g/mol
LogP4.38
Rot. Bonds1

About 2-(2,2-dibromoethenyl)-5-(trifluoromethyl)aniline

2-(2,2-dibromoethenyl)-5-(trifluoromethyl)aniline (PubChem CID 11501095) has the molecular formula C9H6Br2F3N and a molecular weight of 344.96 g/mol. Its IUPAC name is 2-(2,2-dibromoethenyl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(2,2-dibromoethenyl)-5-(trifluoromethyl)aniline
PubChem CID11501095
Molecular FormulaC9H6Br2F3N
Molecular Weight344.96 g/mol
Exact Mass342.88
IUPAC Name2-(2,2-dibromoethenyl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1C=C(Br)Br
InChIInChI=1S/C9H6Br2F3N/c10-8(11)3-5-1-2-6(4-7(5)15)9(12,13)14/h1-4H,15H2
InChIKeyFIKXHFBTBWQVSK-UHFFFAOYSA-N
XLogP4.38
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.96
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dibromoethenyl)-5-(trifluoromethyl)aniline?
The IUPAC name of 2-(2,2-dibromoethenyl)-5-(trifluoromethyl)aniline (CID 11501095) is 2-(2,2-dibromoethenyl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(2,2-dibromoethenyl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-(2,2-dibromoethenyl)-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)ccc1C=C(Br)Br.
What is the InChIKey of 2-(2,2-dibromoethenyl)-5-(trifluoromethyl)aniline?
The InChIKey is FIKXHFBTBWQVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br2F3N/c10-8(11)3-5-1-2-6(4-7(5)15)9(12,13)14/h1-4H,15H2.
What are the key properties of 2-(2,2-dibromoethenyl)-5-(trifluoromethyl)aniline?
2-(2,2-dibromoethenyl)-5-(trifluoromethyl)aniline has a molecular weight of 344.96 g/mol, XLogP of 4.38, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dibromoethenyl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 11501095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).