2-nitro-N-(2-pyridin-4-ylethyl)-4-(trifluoromethyl)aniline

C14H12F3N3O2 — CID 2946262

IUPAC2-nitro-N-(2-pyridin-4-ylethyl)-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCc1ccncc1
InChIInChI=1S/C14H12F3N3O2/c15-14(16,17)11-1-2-12(13(9-11)20(21)22)19-8-5-10-3-6-18-7-4-10/h1-4,6-7,9,19H,5,8H2
InChIKeyRRUALNCTYINLIR-UHFFFAOYSA-N
MW311.26 g/mol
LogP3.66
Rot. Bonds5

About 2-nitro-N-(2-pyridin-4-ylethyl)-4-(trifluoromethyl)aniline

2-nitro-N-(2-pyridin-4-ylethyl)-4-(trifluoromethyl)aniline (PubChem CID 2946262) has the molecular formula C14H12F3N3O2 and a molecular weight of 311.26 g/mol. Its IUPAC name is 2-nitro-N-(2-pyridin-4-ylethyl)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-nitro-N-(2-pyridin-4-ylethyl)-4-(trifluoromethyl)aniline
PubChem CID2946262
Molecular FormulaC14H12F3N3O2
Molecular Weight311.26 g/mol
Exact Mass311.09
IUPAC Name2-nitro-N-(2-pyridin-4-ylethyl)-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCc1ccncc1
InChIInChI=1S/C14H12F3N3O2/c15-14(16,17)11-1-2-12(13(9-11)20(21)22)19-8-5-10-3-6-18-7-4-10/h1-4,6-7,9,19H,5,8H2
InChIKeyRRUALNCTYINLIR-UHFFFAOYSA-N
XLogP3.66
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-nitro-N-(2-pyridin-4-ylethyl)-4-(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 2-nitro-N-(2-pyridin-4-ylethyl)-4-(trifluoromethyl)aniline?
The IUPAC name of 2-nitro-N-(2-pyridin-4-ylethyl)-4-(trifluoromethyl)aniline (CID 2946262) is 2-nitro-N-(2-pyridin-4-ylethyl)-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-nitro-N-(2-pyridin-4-ylethyl)-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-nitro-N-(2-pyridin-4-ylethyl)-4-(trifluoromethyl)aniline is O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCc1ccncc1.
What is the InChIKey of 2-nitro-N-(2-pyridin-4-ylethyl)-4-(trifluoromethyl)aniline?
The InChIKey is RRUALNCTYINLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O2/c15-14(16,17)11-1-2-12(13(9-11)20(21)22)19-8-5-10-3-6-18-7-4-10/h1-4,6-7,9,19H,5,8H2.
What are the key properties of 2-nitro-N-(2-pyridin-4-ylethyl)-4-(trifluoromethyl)aniline?
2-nitro-N-(2-pyridin-4-ylethyl)-4-(trifluoromethyl)aniline has a molecular weight of 311.26 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-(2-pyridin-4-ylethyl)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 2946262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).