4-(2-ethylimidazol-1-yl)-3-(trifluoromethyl)aniline

C12H12F3N3 — CID 61402459

IUPAC4-(2-ethylimidazol-1-yl)-3-(trifluoromethyl)aniline
SMILESCCc1nccn1-c1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C12H12F3N3/c1-2-11-17-5-6-18(11)10-4-3-8(16)7-9(10)12(13,14)15/h3-7H,2,16H2,1H3
InChIKeyPVVKQUMOOANYFS-UHFFFAOYSA-N
MW255.24 g/mol
LogP3.04
Rot. Bonds2

About 4-(2-ethylimidazol-1-yl)-3-(trifluoromethyl)aniline

4-(2-ethylimidazol-1-yl)-3-(trifluoromethyl)aniline (PubChem CID 61402459) has the molecular formula C12H12F3N3 and a molecular weight of 255.24 g/mol. Its IUPAC name is 4-(2-ethylimidazol-1-yl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(2-ethylimidazol-1-yl)-3-(trifluoromethyl)aniline
PubChem CID61402459
Molecular FormulaC12H12F3N3
Molecular Weight255.24 g/mol
Exact Mass255.10
IUPAC Name4-(2-ethylimidazol-1-yl)-3-(trifluoromethyl)aniline
SMILESCCc1nccn1-c1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C12H12F3N3/c1-2-11-17-5-6-18(11)10-4-3-8(16)7-9(10)12(13,14)15/h3-7H,2,16H2,1H3
InChIKeyPVVKQUMOOANYFS-UHFFFAOYSA-N
XLogP3.04
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2-ethylimidazol-1-yl)-3-(trifluoromethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylimidazol-1-yl)-3-(trifluoromethyl)aniline?
The IUPAC name of 4-(2-ethylimidazol-1-yl)-3-(trifluoromethyl)aniline (CID 61402459) is 4-(2-ethylimidazol-1-yl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(2-ethylimidazol-1-yl)-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-(2-ethylimidazol-1-yl)-3-(trifluoromethyl)aniline is CCc1nccn1-c1ccc(N)cc1C(F)(F)F.
What is the InChIKey of 4-(2-ethylimidazol-1-yl)-3-(trifluoromethyl)aniline?
The InChIKey is PVVKQUMOOANYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3/c1-2-11-17-5-6-18(11)10-4-3-8(16)7-9(10)12(13,14)15/h3-7H,2,16H2,1H3.
What are the key properties of 4-(2-ethylimidazol-1-yl)-3-(trifluoromethyl)aniline?
4-(2-ethylimidazol-1-yl)-3-(trifluoromethyl)aniline has a molecular weight of 255.24 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylimidazol-1-yl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 61402459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).