3-bromo-5-(trifluoromethyl)aniline;3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)aniline

C20H20BrF6N5 — CID 155352055

IUPAC3-bromo-5-(trifluoromethyl)aniline;3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)aniline
SMILESCN(C)Cc1nccn1-c1cc(N)cc(C(F)(F)F)c1.Nc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3N4.C7H5BrF3N/c1-19(2)8-12-18-3-4-20(12)11-6-9(13(14,15)16)5-10(17)7-11;8-5-1-4(7(9,10)11)2-6(12)3-5/h3-7H,8,17H2,1-2H3;1-3H,12H2
InChIKeyOCGLUSUKIYEBKT-UHFFFAOYSA-N
MW524.31 g/mol
LogP5.59
Rot. Bonds3

About 3-bromo-5-(trifluoromethyl)aniline;3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)aniline

3-bromo-5-(trifluoromethyl)aniline;3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)aniline (PubChem CID 155352055) has the molecular formula C20H20BrF6N5 and a molecular weight of 524.31 g/mol. Its IUPAC name is 3-bromo-5-(trifluoromethyl)aniline;3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-bromo-5-(trifluoromethyl)aniline;3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)aniline
PubChem CID155352055
Molecular FormulaC20H20BrF6N5
Molecular Weight524.31 g/mol
Exact Mass523.08
IUPAC Name3-bromo-5-(trifluoromethyl)aniline;3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)aniline
SMILESCN(C)Cc1nccn1-c1cc(N)cc(C(F)(F)F)c1.Nc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3N4.C7H5BrF3N/c1-19(2)8-12-18-3-4-20(12)11-6-9(13(14,15)16)5-10(17)7-11;8-5-1-4(7(9,10)11)2-6(12)3-5/h3-7H,8,17H2,1-2H3;1-3H,12H2
InChIKeyOCGLUSUKIYEBKT-UHFFFAOYSA-N
XLogP5.59
TPSA73.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.31
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)aniline?
The IUPAC name of 3-bromo-5-(trifluoromethyl)aniline;3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)aniline (CID 155352055) is 3-bromo-5-(trifluoromethyl)aniline;3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-bromo-5-(trifluoromethyl)aniline;3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-bromo-5-(trifluoromethyl)aniline;3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)aniline is CN(C)Cc1nccn1-c1cc(N)cc(C(F)(F)F)c1.Nc1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 3-bromo-5-(trifluoromethyl)aniline;3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)aniline?
The InChIKey is OCGLUSUKIYEBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4.C7H5BrF3N/c1-19(2)8-12-18-3-4-20(12)11-6-9(13(14,15)16)5-10(17)7-11;8-5-1-4(7(9,10)11)2-6(12)3-5/h3-7H,8,17H2,1-2H3;1-3H,12H2.
What are the key properties of 3-bromo-5-(trifluoromethyl)aniline;3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)aniline?
3-bromo-5-(trifluoromethyl)aniline;3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)aniline has a molecular weight of 524.31 g/mol, XLogP of 5.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(trifluoromethyl)aniline;3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 155352055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).