3-nitro-5-(2,2,2-trifluoroethoxy)aniline

C8H7F3N2O3 — CID 831415

IUPAC3-nitro-5-(2,2,2-trifluoroethoxy)aniline
SMILESNc1cc(OCC(F)(F)F)cc([N+](=O)[O-])c1
InChIInChI=1S/C8H7F3N2O3/c9-8(10,11)4-16-7-2-5(12)1-6(3-7)13(14)15/h1-3H,4,12H2
InChIKeyGAUUCMLQGPSJKA-UHFFFAOYSA-N
MW236.15 g/mol
LogP2.12
Rot. Bonds3

About 3-nitro-5-(2,2,2-trifluoroethoxy)aniline

3-nitro-5-(2,2,2-trifluoroethoxy)aniline (PubChem CID 831415) has the molecular formula C8H7F3N2O3 and a molecular weight of 236.15 g/mol. Its IUPAC name is 3-nitro-5-(2,2,2-trifluoroethoxy)aniline.

Molecular Properties

Compound Name3-nitro-5-(2,2,2-trifluoroethoxy)aniline
PubChem CID831415
Molecular FormulaC8H7F3N2O3
Molecular Weight236.15 g/mol
Exact Mass236.04
IUPAC Name3-nitro-5-(2,2,2-trifluoroethoxy)aniline
SMILESNc1cc(OCC(F)(F)F)cc([N+](=O)[O-])c1
InChIInChI=1S/C8H7F3N2O3/c9-8(10,11)4-16-7-2-5(12)1-6(3-7)13(14)15/h1-3H,4,12H2
InChIKeyGAUUCMLQGPSJKA-UHFFFAOYSA-N
XLogP2.12
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.15
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-nitro-5-(2,2,2-trifluoroethoxy)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 3-nitro-5-(2,2,2-trifluoroethoxy)aniline?
The IUPAC name of 3-nitro-5-(2,2,2-trifluoroethoxy)aniline (CID 831415) is 3-nitro-5-(2,2,2-trifluoroethoxy)aniline.
What is the SMILES notation for 3-nitro-5-(2,2,2-trifluoroethoxy)aniline?
The canonical SMILES for 3-nitro-5-(2,2,2-trifluoroethoxy)aniline is Nc1cc(OCC(F)(F)F)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-5-(2,2,2-trifluoroethoxy)aniline?
The InChIKey is GAUUCMLQGPSJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O3/c9-8(10,11)4-16-7-2-5(12)1-6(3-7)13(14)15/h1-3H,4,12H2.
What are the key properties of 3-nitro-5-(2,2,2-trifluoroethoxy)aniline?
3-nitro-5-(2,2,2-trifluoroethoxy)aniline has a molecular weight of 236.15 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-(2,2,2-trifluoroethoxy)aniline is sourced from PubChem (CID 831415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).