4-nitro-2-(2,2,2-trifluoroethyl)aniline

C8H7F3N2O2 — CID 21397755

IUPAC4-nitro-2-(2,2,2-trifluoroethyl)aniline
SMILESNc1ccc([N+](=O)[O-])cc1CC(F)(F)F
InChIInChI=1S/C8H7F3N2O2/c9-8(10,11)4-5-3-6(13(14)15)1-2-7(5)12/h1-3H,4,12H2
InChIKeyNTSSDEDMXWZOCZ-UHFFFAOYSA-N
MW220.15 g/mol
LogP2.28
Rot. Bonds2

About 4-nitro-2-(2,2,2-trifluoroethyl)aniline

4-nitro-2-(2,2,2-trifluoroethyl)aniline (PubChem CID 21397755) has the molecular formula C8H7F3N2O2 and a molecular weight of 220.15 g/mol. Its IUPAC name is 4-nitro-2-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name4-nitro-2-(2,2,2-trifluoroethyl)aniline
PubChem CID21397755
Molecular FormulaC8H7F3N2O2
Molecular Weight220.15 g/mol
Exact Mass220.05
IUPAC Name4-nitro-2-(2,2,2-trifluoroethyl)aniline
SMILESNc1ccc([N+](=O)[O-])cc1CC(F)(F)F
InChIInChI=1S/C8H7F3N2O2/c9-8(10,11)4-5-3-6(13(14)15)1-2-7(5)12/h1-3H,4,12H2
InChIKeyNTSSDEDMXWZOCZ-UHFFFAOYSA-N
XLogP2.28
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.15
LogP ≤ 52.28
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'}

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Related Compounds

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2-amino-5-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
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4-nitro-2-(trifluoromethoxy)aniline
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2-nitro-6-(2,2,2-trifluoroethyl)aniline
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CID 62195790
4-nitro-2-(2,2,2-trifluoroethanimidoyl)aniline
CID 155135045
2-(2-methylpropoxymethyl)-4-nitroaniline
CID 62193923
2-[(3-fluorophenoxy)methyl]-4-nitroaniline
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CID 62194495

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 4-nitro-2-(2,2,2-trifluoroethyl)aniline (CID 21397755) is 4-nitro-2-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 4-nitro-2-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 4-nitro-2-(2,2,2-trifluoroethyl)aniline is Nc1ccc([N+](=O)[O-])cc1CC(F)(F)F.
What is the InChIKey of 4-nitro-2-(2,2,2-trifluoroethyl)aniline?
The InChIKey is NTSSDEDMXWZOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O2/c9-8(10,11)4-5-3-6(13(14)15)1-2-7(5)12/h1-3H,4,12H2.
What are the key properties of 4-nitro-2-(2,2,2-trifluoroethyl)aniline?
4-nitro-2-(2,2,2-trifluoroethyl)aniline has a molecular weight of 220.15 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 21397755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).