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

C17H13F3N4O2 — CID 91826088

IUPACN-methyl-4-nitro-2-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]aniline
SMILESCNc1ccc([N+](=O)[O-])cc1-n1cnc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C17H13F3N4O2/c1-21-14-7-6-13(24(25)26)8-16(14)23-9-15(22-10-23)11-2-4-12(5-3-11)17(18,19)20/h2-10,21H,1H3
InChIKeyLITXVDAFEYLWQE-UHFFFAOYSA-N
MW362.31 g/mol
LogP4.51
Rot. Bonds4

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

N-methyl-4-nitro-2-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]aniline (PubChem CID 91826088) has the molecular formula C17H13F3N4O2 and a molecular weight of 362.31 g/mol. Its IUPAC name is N-methyl-4-nitro-2-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]aniline.

Molecular Properties

Compound NameN-methyl-4-nitro-2-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]aniline
PubChem CID91826088
Molecular FormulaC17H13F3N4O2
Molecular Weight362.31 g/mol
Exact Mass362.10
IUPAC NameN-methyl-4-nitro-2-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]aniline
SMILESCNc1ccc([N+](=O)[O-])cc1-n1cnc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C17H13F3N4O2/c1-21-14-7-6-13(24(25)26)8-16(14)23-9-15(22-10-23)11-2-4-12(5-3-11)17(18,19)20/h2-10,21H,1H3
InChIKeyLITXVDAFEYLWQE-UHFFFAOYSA-N
XLogP4.51
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 54.51
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-nitro-2-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]aniline?
The IUPAC name of N-methyl-4-nitro-2-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]aniline (CID 91826088) is N-methyl-4-nitro-2-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]aniline.
What is the SMILES notation for N-methyl-4-nitro-2-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]aniline?
The canonical SMILES for N-methyl-4-nitro-2-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]aniline is CNc1ccc([N+](=O)[O-])cc1-n1cnc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of N-methyl-4-nitro-2-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]aniline?
The InChIKey is LITXVDAFEYLWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O2/c1-21-14-7-6-13(24(25)26)8-16(14)23-9-15(22-10-23)11-2-4-12(5-3-11)17(18,19)20/h2-10,21H,1H3.
What are the key properties of N-methyl-4-nitro-2-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]aniline?
N-methyl-4-nitro-2-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]aniline has a molecular weight of 362.31 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-nitro-2-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]aniline is sourced from PubChem (CID 91826088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).