3-bromo-5-(trifluoromethyl)aniline;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline

C18H15BrF6N4 — CID 158894098

IUPAC3-bromo-5-(trifluoromethyl)aniline;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline
SMILESCc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.Nc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C11H10F3N3.C7H5BrF3N/c1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10;8-5-1-4(7(9,10)11)2-6(12)3-5/h2-6H,15H2,1H3;1-3H,12H2
InChIKeyJEPOXRDEBMPKGX-UHFFFAOYSA-N
MW481.24 g/mol
LogP5.83
Rot. Bonds1

About 3-bromo-5-(trifluoromethyl)aniline;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline

3-bromo-5-(trifluoromethyl)aniline;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline (PubChem CID 158894098) has the molecular formula C18H15BrF6N4 and a molecular weight of 481.24 g/mol. Its IUPAC name is 3-bromo-5-(trifluoromethyl)aniline;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-bromo-5-(trifluoromethyl)aniline;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline
PubChem CID158894098
Molecular FormulaC18H15BrF6N4
Molecular Weight481.24 g/mol
Exact Mass480.04
IUPAC Name3-bromo-5-(trifluoromethyl)aniline;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline
SMILESCc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.Nc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C11H10F3N3.C7H5BrF3N/c1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10;8-5-1-4(7(9,10)11)2-6(12)3-5/h2-6H,15H2,1H3;1-3H,12H2
InChIKeyJEPOXRDEBMPKGX-UHFFFAOYSA-N
XLogP5.83
TPSA69.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.24
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(trifluoromethyl)aniline;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline?
The IUPAC name of 3-bromo-5-(trifluoromethyl)aniline;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline (CID 158894098) is 3-bromo-5-(trifluoromethyl)aniline;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-bromo-5-(trifluoromethyl)aniline;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-bromo-5-(trifluoromethyl)aniline;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline is Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.Nc1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 3-bromo-5-(trifluoromethyl)aniline;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline?
The InChIKey is JEPOXRDEBMPKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3.C7H5BrF3N/c1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10;8-5-1-4(7(9,10)11)2-6(12)3-5/h2-6H,15H2,1H3;1-3H,12H2.
What are the key properties of 3-bromo-5-(trifluoromethyl)aniline;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline?
3-bromo-5-(trifluoromethyl)aniline;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline has a molecular weight of 481.24 g/mol, XLogP of 5.83, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(trifluoromethyl)aniline;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 158894098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).