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

C11H10F3N3 — CID 12002825

IUPAC3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline
SMILESCc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C11H10F3N3/c1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10/h2-6H,15H2,1H3
InChIKeyWWTGXYAJVXKEKL-UHFFFAOYSA-N
MW241.22 g/mol
LogP2.78
Rot. Bonds1

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

3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline (PubChem CID 12002825) has the molecular formula C11H10F3N3 and a molecular weight of 241.22 g/mol. Its IUPAC name is 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline
PubChem CID12002825
Molecular FormulaC11H10F3N3
Molecular Weight241.22 g/mol
Exact Mass241.08
IUPAC Name3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline
SMILESCc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C11H10F3N3/c1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10/h2-6H,15H2,1H3
InChIKeyWWTGXYAJVXKEKL-UHFFFAOYSA-N
XLogP2.78
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline?
The IUPAC name of 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline (CID 12002825) is 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline is Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline?
The InChIKey is WWTGXYAJVXKEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3/c1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10/h2-6H,15H2,1H3.
What are the key properties of 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline?
3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline has a molecular weight of 241.22 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 12002825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).