2,6-dinitro-N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)aniline

C13H9F3N4O4 — CID 3133246

IUPAC2,6-dinitro-N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCc1cccnc1
InChIInChI=1S/C13H9F3N4O4/c14-13(15,16)9-4-10(19(21)22)12(11(5-9)20(23)24)18-7-8-2-1-3-17-6-8/h1-6,18H,7H2
InChIKeyYQCCVITYYHGYNL-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.53
Rot. Bonds5

About 2,6-dinitro-N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)aniline

2,6-dinitro-N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)aniline (PubChem CID 3133246) has the molecular formula C13H9F3N4O4 and a molecular weight of 342.23 g/mol. Its IUPAC name is 2,6-dinitro-N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2,6-dinitro-N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)aniline
PubChem CID3133246
Molecular FormulaC13H9F3N4O4
Molecular Weight342.23 g/mol
Exact Mass342.06
IUPAC Name2,6-dinitro-N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCc1cccnc1
InChIInChI=1S/C13H9F3N4O4/c14-13(15,16)9-4-10(19(21)22)12(11(5-9)20(23)24)18-7-8-2-1-3-17-6-8/h1-6,18H,7H2
InChIKeyYQCCVITYYHGYNL-UHFFFAOYSA-N
XLogP3.53
TPSA111.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dinitro-N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)aniline?
The IUPAC name of 2,6-dinitro-N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)aniline (CID 3133246) is 2,6-dinitro-N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2,6-dinitro-N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)aniline?
The canonical SMILES for 2,6-dinitro-N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)aniline is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCc1cccnc1.
What is the InChIKey of 2,6-dinitro-N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)aniline?
The InChIKey is YQCCVITYYHGYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4O4/c14-13(15,16)9-4-10(19(21)22)12(11(5-9)20(23)24)18-7-8-2-1-3-17-6-8/h1-6,18H,7H2.
What are the key properties of 2,6-dinitro-N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)aniline?
2,6-dinitro-N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)aniline has a molecular weight of 342.23 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dinitro-N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 3133246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).