N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline

C13H13F3N4O2 — CID 133431909

IUPACN-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline
SMILESCN(Cc1nccn1C)c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C13H13F3N4O2/c1-18-6-5-17-12(18)8-19(2)11-4-3-9(20(21)22)7-10(11)13(14,15)16/h3-7H,8H2,1-2H3
InChIKeyWQZNNHQXPKCHHV-UHFFFAOYSA-N
MW314.27 g/mol
LogP2.98
Rot. Bonds4

About N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline

N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline (PubChem CID 133431909) has the molecular formula C13H13F3N4O2 and a molecular weight of 314.27 g/mol. Its IUPAC name is N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline
PubChem CID133431909
Molecular FormulaC13H13F3N4O2
Molecular Weight314.27 g/mol
Exact Mass314.10
IUPAC NameN-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline
SMILESCN(Cc1nccn1C)c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C13H13F3N4O2/c1-18-6-5-17-12(18)8-19(2)11-4-3-9(20(21)22)7-10(11)13(14,15)16/h3-7H,8H2,1-2H3
InChIKeyWQZNNHQXPKCHHV-UHFFFAOYSA-N
XLogP2.98
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-bromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-nitroaniline
CID 133432024
N-methyl-N-[(1-methylimidazol-2-yl)methyl]-5-nitropyrimidin-2-amine
CID 133467529
N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline
CID 133288024
(1-methylimidazol-2-yl)-[4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]methanone
CID 133431983
N-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]azetidin-3-amine
CID 66181419
1-[5-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-nitrothiophen-2-yl]ethanone
CID 115964141
N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline
CID 106618663
4-bromo-1-N-methyl-1-N-[(1-methylimidazol-2-yl)methyl]benzene-1,2-diamine
CID 63013204
2-(difluoromethyl)-1-N-methyl-1-N-[(1-methylimidazol-2-yl)methyl]benzene-1,4-diamine
CID 63735656
N-[2-[N-methyl-4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide
CID 166428251
2-methoxy-N-[(1-methylimidazol-2-yl)methyl]-4-nitroaniline
CID 62356749
(1R)-1-[5-fluoro-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]phenyl]ethanol
CID 78941099

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline?
The IUPAC name of N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline (CID 133431909) is N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline?
The canonical SMILES for N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline is CN(Cc1nccn1C)c1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline?
The InChIKey is WQZNNHQXPKCHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O2/c1-18-6-5-17-12(18)8-19(2)11-4-3-9(20(21)22)7-10(11)13(14,15)16/h3-7H,8H2,1-2H3.
What are the key properties of N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline?
N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline has a molecular weight of 314.27 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline is sourced from PubChem (CID 133431909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).