2-nitro-N-(2-phenoxyethyl)-4-(trifluoromethyl)aniline

C15H13F3N2O3 — CID 3262734

IUPAC2-nitro-N-(2-phenoxyethyl)-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCOc1ccccc1
InChIInChI=1S/C15H13F3N2O3/c16-15(17,18)11-6-7-13(14(10-11)20(21)22)19-8-9-23-12-4-2-1-3-5-12/h1-7,10,19H,8-9H2
InChIKeyZARADXLJZPLRIL-UHFFFAOYSA-N
MW326.27 g/mol
LogP4.10
Rot. Bonds6

About 2-nitro-N-(2-phenoxyethyl)-4-(trifluoromethyl)aniline

2-nitro-N-(2-phenoxyethyl)-4-(trifluoromethyl)aniline (PubChem CID 3262734) has the molecular formula C15H13F3N2O3 and a molecular weight of 326.27 g/mol. Its IUPAC name is 2-nitro-N-(2-phenoxyethyl)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-nitro-N-(2-phenoxyethyl)-4-(trifluoromethyl)aniline
PubChem CID3262734
Molecular FormulaC15H13F3N2O3
Molecular Weight326.27 g/mol
Exact Mass326.09
IUPAC Name2-nitro-N-(2-phenoxyethyl)-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCOc1ccccc1
InChIInChI=1S/C15H13F3N2O3/c16-15(17,18)11-6-7-13(14(10-11)20(21)22)19-8-9-23-12-4-2-1-3-5-12/h1-7,10,19H,8-9H2
InChIKeyZARADXLJZPLRIL-UHFFFAOYSA-N
XLogP4.10
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-nitro-N-(2-phenoxyethyl)-4-(trifluoromethyl)aniline?
The IUPAC name of 2-nitro-N-(2-phenoxyethyl)-4-(trifluoromethyl)aniline (CID 3262734) is 2-nitro-N-(2-phenoxyethyl)-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-nitro-N-(2-phenoxyethyl)-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-nitro-N-(2-phenoxyethyl)-4-(trifluoromethyl)aniline is O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCOc1ccccc1.
What is the InChIKey of 2-nitro-N-(2-phenoxyethyl)-4-(trifluoromethyl)aniline?
The InChIKey is ZARADXLJZPLRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O3/c16-15(17,18)11-6-7-13(14(10-11)20(21)22)19-8-9-23-12-4-2-1-3-5-12/h1-7,10,19H,8-9H2.
What are the key properties of 2-nitro-N-(2-phenoxyethyl)-4-(trifluoromethyl)aniline?
2-nitro-N-(2-phenoxyethyl)-4-(trifluoromethyl)aniline has a molecular weight of 326.27 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-(2-phenoxyethyl)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 3262734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).