1-[[1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl]imidazole

C15H15F3N4O2 — CID 133336647

IUPAC1-[[1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl]imidazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCCC1Cn1ccnc1
InChIInChI=1S/C15H15F3N4O2/c16-15(17,18)11-3-4-13(14(8-11)22(23)24)21-6-1-2-12(21)9-20-7-5-19-10-20/h3-5,7-8,10,12H,1-2,6,9H2
InChIKeyMLUCGWJMEDQYET-UHFFFAOYSA-N
MW340.31 g/mol
LogP3.48
Rot. Bonds4

About 1-[[1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl]imidazole

1-[[1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl]imidazole (PubChem CID 133336647) has the molecular formula C15H15F3N4O2 and a molecular weight of 340.31 g/mol. Its IUPAC name is 1-[[1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl]imidazole
PubChem CID133336647
Molecular FormulaC15H15F3N4O2
Molecular Weight340.31 g/mol
Exact Mass340.11
IUPAC Name1-[[1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl]imidazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCCC1Cn1ccnc1
InChIInChI=1S/C15H15F3N4O2/c16-15(17,18)11-3-4-13(14(8-11)22(23)24)21-6-1-2-12(21)9-20-7-5-19-10-20/h3-5,7-8,10,12H,1-2,6,9H2
InChIKeyMLUCGWJMEDQYET-UHFFFAOYSA-N
XLogP3.48
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 53.48
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'}

Analyze 1-[[1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl]imidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[1-(4-bromo-2-nitrophenyl)pyrrolidin-2-yl]methyl]imidazole
CID 133336652
1-[4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone
CID 133336744
2-[(2S)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)pyridine
CID 100689453
(4aR,8aS)-1-[2-nitro-4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 58180861
(2R)-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 7200490
ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 2973407
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
3-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 133422966
3-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 133280248
4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 26597740

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl]imidazole?
The IUPAC name of 1-[[1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl]imidazole (CID 133336647) is 1-[[1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl]imidazole is O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCCC1Cn1ccnc1.
What is the InChIKey of 1-[[1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl]imidazole?
The InChIKey is MLUCGWJMEDQYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O2/c16-15(17,18)11-3-4-13(14(8-11)22(23)24)21-6-1-2-12(21)9-20-7-5-19-10-20/h3-5,7-8,10,12H,1-2,6,9H2.
What are the key properties of 1-[[1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl]imidazole?
1-[[1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl]imidazole has a molecular weight of 340.31 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl]imidazole is sourced from PubChem (CID 133336647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).