4-[N-methyl-2,4-dinitro-6-(trifluoromethyl)anilino]benzonitrile

C15H9F3N4O4 — CID 13218719

IUPAC4-[N-methyl-2,4-dinitro-6-(trifluoromethyl)anilino]benzonitrile
SMILESCN(c1ccc(C#N)cc1)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C15H9F3N4O4/c1-20(10-4-2-9(8-19)3-5-10)14-12(15(16,17)18)6-11(21(23)24)7-13(14)22(25)26/h2-7H,1H3
InChIKeyHYPJXBPFPFERDI-UHFFFAOYSA-N
MW366.26 g/mol
LogP4.16
Rot. Bonds4

About 4-[N-methyl-2,4-dinitro-6-(trifluoromethyl)anilino]benzonitrile

4-[N-methyl-2,4-dinitro-6-(trifluoromethyl)anilino]benzonitrile (PubChem CID 13218719) has the molecular formula C15H9F3N4O4 and a molecular weight of 366.26 g/mol. Its IUPAC name is 4-[N-methyl-2,4-dinitro-6-(trifluoromethyl)anilino]benzonitrile.

Molecular Properties

Compound Name4-[N-methyl-2,4-dinitro-6-(trifluoromethyl)anilino]benzonitrile
PubChem CID13218719
Molecular FormulaC15H9F3N4O4
Molecular Weight366.26 g/mol
Exact Mass366.06
IUPAC Name4-[N-methyl-2,4-dinitro-6-(trifluoromethyl)anilino]benzonitrile
SMILESCN(c1ccc(C#N)cc1)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C15H9F3N4O4/c1-20(10-4-2-9(8-19)3-5-10)14-12(15(16,17)18)6-11(21(23)24)7-13(14)22(25)26/h2-7H,1H3
InChIKeyHYPJXBPFPFERDI-UHFFFAOYSA-N
XLogP4.16
TPSA113.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

N-methyl-N-(4-methylphenyl)-2,4-dinitro-6-(trifluoromethyl)aniline
CID 13003468
N-(2,6-dibromo-4-chlorophenyl)-N-methyl-2,4-dinitro-6-(trifluoromethyl)aniline
CID 13218729
4-(N-methyl-2-nitroanilino)benzonitrile
CID 62983487
2,4-dinitro-N-phenyl-N-prop-2-enyl-6-(trifluoromethyl)aniline
CID 88624844
4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbenzonitrile
CID 91878204
4-(5-bromo-N-methyl-2-nitroanilino)benzonitrile
CID 65341813
N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 18801506
2-bromo-5-nitro-3-(trifluoromethyl)benzonitrile
CID 171000342
4-[methyl-(3-methyl-5-nitro-2-pyridinyl)amino]benzonitrile
CID 62981573
4-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]benzonitrile
CID 62980818
2,4-dinitro-N-propyl-6-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline
CID 20551064
4-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]benzonitrile
CID 62970404

Frequently Asked Questions

What is the IUPAC name of 4-[N-methyl-2,4-dinitro-6-(trifluoromethyl)anilino]benzonitrile?
The IUPAC name of 4-[N-methyl-2,4-dinitro-6-(trifluoromethyl)anilino]benzonitrile (CID 13218719) is 4-[N-methyl-2,4-dinitro-6-(trifluoromethyl)anilino]benzonitrile.
What is the SMILES notation for 4-[N-methyl-2,4-dinitro-6-(trifluoromethyl)anilino]benzonitrile?
The canonical SMILES for 4-[N-methyl-2,4-dinitro-6-(trifluoromethyl)anilino]benzonitrile is CN(c1ccc(C#N)cc1)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 4-[N-methyl-2,4-dinitro-6-(trifluoromethyl)anilino]benzonitrile?
The InChIKey is HYPJXBPFPFERDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N4O4/c1-20(10-4-2-9(8-19)3-5-10)14-12(15(16,17)18)6-11(21(23)24)7-13(14)22(25)26/h2-7H,1H3.
What are the key properties of 4-[N-methyl-2,4-dinitro-6-(trifluoromethyl)anilino]benzonitrile?
4-[N-methyl-2,4-dinitro-6-(trifluoromethyl)anilino]benzonitrile has a molecular weight of 366.26 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-methyl-2,4-dinitro-6-(trifluoromethyl)anilino]benzonitrile is sourced from PubChem (CID 13218719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).