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

C12H8F3N3O4S — CID 2804456

IUPAC2,6-dinitro-N-(thiophen-2-ylmethyl)-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCc1cccs1
InChIInChI=1S/C12H8F3N3O4S/c13-12(14,15)7-4-9(17(19)20)11(10(5-7)18(21)22)16-6-8-2-1-3-23-8/h1-5,16H,6H2
InChIKeyNBMORPJOCCKUEX-UHFFFAOYSA-N
MW347.27 g/mol
LogP4.20
Rot. Bonds5

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

2,6-dinitro-N-(thiophen-2-ylmethyl)-4-(trifluoromethyl)aniline (PubChem CID 2804456) has the molecular formula C12H8F3N3O4S and a molecular weight of 347.27 g/mol. Its IUPAC name is 2,6-dinitro-N-(thiophen-2-ylmethyl)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2,6-dinitro-N-(thiophen-2-ylmethyl)-4-(trifluoromethyl)aniline
PubChem CID2804456
Molecular FormulaC12H8F3N3O4S
Molecular Weight347.27 g/mol
Exact Mass347.02
IUPAC Name2,6-dinitro-N-(thiophen-2-ylmethyl)-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCc1cccs1
InChIInChI=1S/C12H8F3N3O4S/c13-12(14,15)7-4-9(17(19)20)11(10(5-7)18(21)22)16-6-8-2-1-3-23-8/h1-5,16H,6H2
InChIKeyNBMORPJOCCKUEX-UHFFFAOYSA-N
XLogP4.20
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
LogP ≤ 54.20
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-(thiophen-2-ylmethyl)-4-(trifluoromethyl)aniline?
The IUPAC name of 2,6-dinitro-N-(thiophen-2-ylmethyl)-4-(trifluoromethyl)aniline (CID 2804456) is 2,6-dinitro-N-(thiophen-2-ylmethyl)-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2,6-dinitro-N-(thiophen-2-ylmethyl)-4-(trifluoromethyl)aniline?
The canonical SMILES for 2,6-dinitro-N-(thiophen-2-ylmethyl)-4-(trifluoromethyl)aniline is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCc1cccs1.
What is the InChIKey of 2,6-dinitro-N-(thiophen-2-ylmethyl)-4-(trifluoromethyl)aniline?
The InChIKey is NBMORPJOCCKUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O4S/c13-12(14,15)7-4-9(17(19)20)11(10(5-7)18(21)22)16-6-8-2-1-3-23-8/h1-5,16H,6H2.
What are the key properties of 2,6-dinitro-N-(thiophen-2-ylmethyl)-4-(trifluoromethyl)aniline?
2,6-dinitro-N-(thiophen-2-ylmethyl)-4-(trifluoromethyl)aniline has a molecular weight of 347.27 g/mol, XLogP of 4.20, 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-(thiophen-2-ylmethyl)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 2804456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).