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

C15H13F3N2O2 — CID 612923

IUPAC2-nitro-N-(2-phenylethyl)-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCc1ccccc1
InChIInChI=1S/C15H13F3N2O2/c16-15(17,18)12-6-7-13(14(10-12)20(21)22)19-9-8-11-4-2-1-3-5-11/h1-7,10,19H,8-9H2
InChIKeyDXKYFKZMGMVPIR-UHFFFAOYSA-N
MW310.28 g/mol
LogP4.27
Rot. Bonds5

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

2-nitro-N-(2-phenylethyl)-4-(trifluoromethyl)aniline (PubChem CID 612923) has the molecular formula C15H13F3N2O2 and a molecular weight of 310.28 g/mol. Its IUPAC name is 2-nitro-N-(2-phenylethyl)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-nitro-N-(2-phenylethyl)-4-(trifluoromethyl)aniline
PubChem CID612923
Molecular FormulaC15H13F3N2O2
Molecular Weight310.28 g/mol
Exact Mass310.09
IUPAC Name2-nitro-N-(2-phenylethyl)-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCc1ccccc1
InChIInChI=1S/C15H13F3N2O2/c16-15(17,18)12-6-7-13(14(10-12)20(21)22)19-9-8-11-4-2-1-3-5-11/h1-7,10,19H,8-9H2
InChIKeyDXKYFKZMGMVPIR-UHFFFAOYSA-N
XLogP4.27
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-nitro-N-(2-phenylethyl)-4-(trifluoromethyl)aniline?
The IUPAC name of 2-nitro-N-(2-phenylethyl)-4-(trifluoromethyl)aniline (CID 612923) is 2-nitro-N-(2-phenylethyl)-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-nitro-N-(2-phenylethyl)-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-nitro-N-(2-phenylethyl)-4-(trifluoromethyl)aniline is O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCc1ccccc1.
What is the InChIKey of 2-nitro-N-(2-phenylethyl)-4-(trifluoromethyl)aniline?
The InChIKey is DXKYFKZMGMVPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O2/c16-15(17,18)12-6-7-13(14(10-12)20(21)22)19-9-8-11-4-2-1-3-5-11/h1-7,10,19H,8-9H2.
What are the key properties of 2-nitro-N-(2-phenylethyl)-4-(trifluoromethyl)aniline?
2-nitro-N-(2-phenylethyl)-4-(trifluoromethyl)aniline has a molecular weight of 310.28 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-(2-phenylethyl)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 612923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).