4-[2-fluoro-6-(trifluoromethyl)phenyl]-2-nitroaniline

C13H8F4N2O2 — CID 50994194

IUPAC4-[2-fluoro-6-(trifluoromethyl)phenyl]-2-nitroaniline
SMILESNc1ccc(-c2c(F)cccc2C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H8F4N2O2/c14-9-3-1-2-8(13(15,16)17)12(9)7-4-5-10(18)11(6-7)19(20)21/h1-6H,18H2
InChIKeyKQZDZXIQXDSSMN-UHFFFAOYSA-N
MW300.21 g/mol
LogP4.00
Rot. Bonds2

About 4-[2-fluoro-6-(trifluoromethyl)phenyl]-2-nitroaniline

4-[2-fluoro-6-(trifluoromethyl)phenyl]-2-nitroaniline (PubChem CID 50994194) has the molecular formula C13H8F4N2O2 and a molecular weight of 300.21 g/mol. Its IUPAC name is 4-[2-fluoro-6-(trifluoromethyl)phenyl]-2-nitroaniline.

Molecular Properties

Compound Name4-[2-fluoro-6-(trifluoromethyl)phenyl]-2-nitroaniline
PubChem CID50994194
Molecular FormulaC13H8F4N2O2
Molecular Weight300.21 g/mol
Exact Mass300.05
IUPAC Name4-[2-fluoro-6-(trifluoromethyl)phenyl]-2-nitroaniline
SMILESNc1ccc(-c2c(F)cccc2C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H8F4N2O2/c14-9-3-1-2-8(13(15,16)17)12(9)7-4-5-10(18)11(6-7)19(20)21/h1-6H,18H2
InChIKeyKQZDZXIQXDSSMN-UHFFFAOYSA-N
XLogP4.00
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.21
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-[2-fluoro-6-(trifluoromethyl)phenyl]-2-nitroaniline 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 4-[2-fluoro-6-(trifluoromethyl)phenyl]-2-nitroaniline?
The IUPAC name of 4-[2-fluoro-6-(trifluoromethyl)phenyl]-2-nitroaniline (CID 50994194) is 4-[2-fluoro-6-(trifluoromethyl)phenyl]-2-nitroaniline.
What is the SMILES notation for 4-[2-fluoro-6-(trifluoromethyl)phenyl]-2-nitroaniline?
The canonical SMILES for 4-[2-fluoro-6-(trifluoromethyl)phenyl]-2-nitroaniline is Nc1ccc(-c2c(F)cccc2C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 4-[2-fluoro-6-(trifluoromethyl)phenyl]-2-nitroaniline?
The InChIKey is KQZDZXIQXDSSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F4N2O2/c14-9-3-1-2-8(13(15,16)17)12(9)7-4-5-10(18)11(6-7)19(20)21/h1-6H,18H2.
What are the key properties of 4-[2-fluoro-6-(trifluoromethyl)phenyl]-2-nitroaniline?
4-[2-fluoro-6-(trifluoromethyl)phenyl]-2-nitroaniline has a molecular weight of 300.21 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-6-(trifluoromethyl)phenyl]-2-nitroaniline is sourced from PubChem (CID 50994194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).