4-chloro-N-(3-imidazol-1-ylpropyl)-2-(trifluoromethyl)aniline

C13H13ClF3N3 — CID 61494568

IUPAC4-chloro-N-(3-imidazol-1-ylpropyl)-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(Cl)ccc1NCCCn1ccnc1
InChIInChI=1S/C13H13ClF3N3/c14-10-2-3-12(11(8-10)13(15,16)17)19-4-1-6-20-7-5-18-9-20/h2-3,5,7-9,19H,1,4,6H2
InChIKeyUFVYFVBTVCOHFE-UHFFFAOYSA-N
MW303.72 g/mol
LogP4.06
Rot. Bonds5

About 4-chloro-N-(3-imidazol-1-ylpropyl)-2-(trifluoromethyl)aniline

4-chloro-N-(3-imidazol-1-ylpropyl)-2-(trifluoromethyl)aniline (PubChem CID 61494568) has the molecular formula C13H13ClF3N3 and a molecular weight of 303.72 g/mol. Its IUPAC name is 4-chloro-N-(3-imidazol-1-ylpropyl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-chloro-N-(3-imidazol-1-ylpropyl)-2-(trifluoromethyl)aniline
PubChem CID61494568
Molecular FormulaC13H13ClF3N3
Molecular Weight303.72 g/mol
Exact Mass303.08
IUPAC Name4-chloro-N-(3-imidazol-1-ylpropyl)-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(Cl)ccc1NCCCn1ccnc1
InChIInChI=1S/C13H13ClF3N3/c14-10-2-3-12(11(8-10)13(15,16)17)19-4-1-6-20-7-5-18-9-20/h2-3,5,7-9,19H,1,4,6H2
InChIKeyUFVYFVBTVCOHFE-UHFFFAOYSA-N
XLogP4.06
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.72
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-chloro-N-(3-imidazol-1-ylpropyl)-2-(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-chloro-N-(3-imidazol-1-ylpropyl)-2-(trifluoromethyl)aniline?
The IUPAC name of 4-chloro-N-(3-imidazol-1-ylpropyl)-2-(trifluoromethyl)aniline (CID 61494568) is 4-chloro-N-(3-imidazol-1-ylpropyl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-chloro-N-(3-imidazol-1-ylpropyl)-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-chloro-N-(3-imidazol-1-ylpropyl)-2-(trifluoromethyl)aniline is FC(F)(F)c1cc(Cl)ccc1NCCCn1ccnc1.
What is the InChIKey of 4-chloro-N-(3-imidazol-1-ylpropyl)-2-(trifluoromethyl)aniline?
The InChIKey is UFVYFVBTVCOHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3/c14-10-2-3-12(11(8-10)13(15,16)17)19-4-1-6-20-7-5-18-9-20/h2-3,5,7-9,19H,1,4,6H2.
What are the key properties of 4-chloro-N-(3-imidazol-1-ylpropyl)-2-(trifluoromethyl)aniline?
4-chloro-N-(3-imidazol-1-ylpropyl)-2-(trifluoromethyl)aniline has a molecular weight of 303.72 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-imidazol-1-ylpropyl)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 61494568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).