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

C8H6F3N3O2 — CID 155135045

IUPAC4-nitro-2-(2,2,2-trifluoroethanimidoyl)aniline
SMILES[H]/N=C(/c1cc([N+](=O)[O-])ccc1N)C(F)(F)F
InChIInChI=1S/C8H6F3N3O2/c9-8(10,11)7(13)5-3-4(14(15)16)1-2-6(5)12/h1-3,13H,12H2/b13-7-
InChIKeyZUUROHKYOIYQCY-QPEQYQDCSA-N
MW233.15 g/mol
LogP2.11
Rot. Bonds2

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

4-nitro-2-(2,2,2-trifluoroethanimidoyl)aniline (PubChem CID 155135045) has the molecular formula C8H6F3N3O2 and a molecular weight of 233.15 g/mol. Its IUPAC name is 4-nitro-2-(2,2,2-trifluoroethanimidoyl)aniline.

Molecular Properties

Compound Name4-nitro-2-(2,2,2-trifluoroethanimidoyl)aniline
PubChem CID155135045
Molecular FormulaC8H6F3N3O2
Molecular Weight233.15 g/mol
Exact Mass233.04
IUPAC Name4-nitro-2-(2,2,2-trifluoroethanimidoyl)aniline
SMILES[H]/N=C(/c1cc([N+](=O)[O-])ccc1N)C(F)(F)F
InChIInChI=1S/C8H6F3N3O2/c9-8(10,11)7(13)5-3-4(14(15)16)1-2-6(5)12/h1-3,13H,12H2/b13-7-
InChIKeyZUUROHKYOIYQCY-QPEQYQDCSA-N
XLogP2.11
TPSA93.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.15
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

2-amino-5-nitrobenzenecarboximidamide
CID 23570805
1-(2-amino-5-nitrophenyl)-1-iminopropan-2-ol
CID 155482630
potassium 2-amino-5-nitrobenzoate
CID 171152190
2-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enimidoyl]-4-nitroaniline
CID 155482293
4-nitro-2-(2,2,2-trifluoroethyl)aniline
CID 21397755
2-(3,3-dimethylbut-1-en-2-yl)-4-nitroaniline;ethane
CID 143559037
2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)-4-nitroaniline
CID 143426593
4-nitro-2-(trifluoromethoxy)aniline
CID 56973585
(2-amino-5-nitrophenyl)-(2-nitrophenyl)methanone
CID 11580100
2-amino-5-nitro-N-[(3R)-1,1,1-trifluoropentan-3-yl]benzamide
CID 129358451
[2-(trifluoromethyl)phenyl]methyl 2-amino-5-nitrobenzoate
CID 24527323
2,4-dinitroaniline;sulfuric acid
CID 174852217

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-(2,2,2-trifluoroethanimidoyl)aniline?
The IUPAC name of 4-nitro-2-(2,2,2-trifluoroethanimidoyl)aniline (CID 155135045) is 4-nitro-2-(2,2,2-trifluoroethanimidoyl)aniline.
What is the SMILES notation for 4-nitro-2-(2,2,2-trifluoroethanimidoyl)aniline?
The canonical SMILES for 4-nitro-2-(2,2,2-trifluoroethanimidoyl)aniline is [H]/N=C(/c1cc([N+](=O)[O-])ccc1N)C(F)(F)F.
What is the InChIKey of 4-nitro-2-(2,2,2-trifluoroethanimidoyl)aniline?
The InChIKey is ZUUROHKYOIYQCY-QPEQYQDCSA-N. The full InChI is InChI=1S/C8H6F3N3O2/c9-8(10,11)7(13)5-3-4(14(15)16)1-2-6(5)12/h1-3,13H,12H2/b13-7-.
What are the key properties of 4-nitro-2-(2,2,2-trifluoroethanimidoyl)aniline?
4-nitro-2-(2,2,2-trifluoroethanimidoyl)aniline has a molecular weight of 233.15 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-(2,2,2-trifluoroethanimidoyl)aniline is sourced from PubChem (CID 155135045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).