N-methyl-N-(4-methylphenyl)-2,4-dinitro-6-(trifluoromethyl)aniline

C15H12F3N3O4 — CID 13003468

IUPACN-methyl-N-(4-methylphenyl)-2,4-dinitro-6-(trifluoromethyl)aniline
SMILESCc1ccc(N(C)c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2C(F)(F)F)cc1
InChIInChI=1S/C15H12F3N3O4/c1-9-3-5-10(6-4-9)19(2)14-12(15(16,17)18)7-11(20(22)23)8-13(14)21(24)25/h3-8H,1-2H3
InChIKeyZPJKLXBRCCNTIQ-UHFFFAOYSA-N
MW355.27 g/mol
LogP4.60
Rot. Bonds4

About N-methyl-N-(4-methylphenyl)-2,4-dinitro-6-(trifluoromethyl)aniline

N-methyl-N-(4-methylphenyl)-2,4-dinitro-6-(trifluoromethyl)aniline (PubChem CID 13003468) has the molecular formula C15H12F3N3O4 and a molecular weight of 355.27 g/mol. Its IUPAC name is N-methyl-N-(4-methylphenyl)-2,4-dinitro-6-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-methyl-N-(4-methylphenyl)-2,4-dinitro-6-(trifluoromethyl)aniline
PubChem CID13003468
Molecular FormulaC15H12F3N3O4
Molecular Weight355.27 g/mol
Exact Mass355.08
IUPAC NameN-methyl-N-(4-methylphenyl)-2,4-dinitro-6-(trifluoromethyl)aniline
SMILESCc1ccc(N(C)c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2C(F)(F)F)cc1
InChIInChI=1S/C15H12F3N3O4/c1-9-3-5-10(6-4-9)19(2)14-12(15(16,17)18)7-11(20(22)23)8-13(14)21(24)25/h3-8H,1-2H3
InChIKeyZPJKLXBRCCNTIQ-UHFFFAOYSA-N
XLogP4.60
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-[N-methyl-2,4-dinitro-6-(trifluoromethyl)anilino]benzonitrile
CID 13218719
N-(2,6-dibromo-4-chlorophenyl)-N-methyl-2,4-dinitro-6-(trifluoromethyl)aniline
CID 13218729
N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 18801506
N-methyl-N'-(4-methylphenyl)-N-(2,4,6-trinitrophenyl)methanimidamide
CID 3326846
2,4-dinitro-N-phenyl-N-prop-2-enyl-6-(trifluoromethyl)aniline
CID 88624844
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
N-(4-chloro-2-methylphenyl)-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]formamide
CID 20568551
2,4-dinitro-N-propyl-6-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline
CID 20551064
2-(4-methylphenyl)-1,3,5-trinitrobenzene
CID 22342000
1-methyl-1-(2,4,6-trinitrophenyl)hydrazine
CID 3335139
N-butyl-N-ethyl-2,4-dinitro-6-(trifluoromethyl)aniline;N,N-diethyl-2-fluoro-4,6-dinitroaniline
CID 158309934
2,4-dinitro-6-(trifluoromethyl)benzenediazonium
CID 56974236

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(4-methylphenyl)-2,4-dinitro-6-(trifluoromethyl)aniline?
The IUPAC name of N-methyl-N-(4-methylphenyl)-2,4-dinitro-6-(trifluoromethyl)aniline (CID 13003468) is N-methyl-N-(4-methylphenyl)-2,4-dinitro-6-(trifluoromethyl)aniline.
What is the SMILES notation for N-methyl-N-(4-methylphenyl)-2,4-dinitro-6-(trifluoromethyl)aniline?
The canonical SMILES for N-methyl-N-(4-methylphenyl)-2,4-dinitro-6-(trifluoromethyl)aniline is Cc1ccc(N(C)c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2C(F)(F)F)cc1.
What is the InChIKey of N-methyl-N-(4-methylphenyl)-2,4-dinitro-6-(trifluoromethyl)aniline?
The InChIKey is ZPJKLXBRCCNTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O4/c1-9-3-5-10(6-4-9)19(2)14-12(15(16,17)18)7-11(20(22)23)8-13(14)21(24)25/h3-8H,1-2H3.
What are the key properties of N-methyl-N-(4-methylphenyl)-2,4-dinitro-6-(trifluoromethyl)aniline?
N-methyl-N-(4-methylphenyl)-2,4-dinitro-6-(trifluoromethyl)aniline has a molecular weight of 355.27 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(4-methylphenyl)-2,4-dinitro-6-(trifluoromethyl)aniline is sourced from PubChem (CID 13003468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).