1-[3-(4-nitrophenoxy)propyl]-2-(trifluoromethyl)benzimidazole

C17H14F3N3O3 — CID 55876053

IUPAC1-[3-(4-nitrophenoxy)propyl]-2-(trifluoromethyl)benzimidazole
SMILESO=[N+]([O-])c1ccc(OCCCn2c(C(F)(F)F)nc3ccccc32)cc1
InChIInChI=1S/C17H14F3N3O3/c18-17(19,20)16-21-14-4-1-2-5-15(14)22(16)10-3-11-26-13-8-6-12(7-9-13)23(24)25/h1-2,4-9H,3,10-11H2
InChIKeyQBDIGRNSZXKSER-UHFFFAOYSA-N
MW365.31 g/mol
LogP4.43
Rot. Bonds6

About 1-[3-(4-nitrophenoxy)propyl]-2-(trifluoromethyl)benzimidazole

1-[3-(4-nitrophenoxy)propyl]-2-(trifluoromethyl)benzimidazole (PubChem CID 55876053) has the molecular formula C17H14F3N3O3 and a molecular weight of 365.31 g/mol. Its IUPAC name is 1-[3-(4-nitrophenoxy)propyl]-2-(trifluoromethyl)benzimidazole.

Molecular Properties

Compound Name1-[3-(4-nitrophenoxy)propyl]-2-(trifluoromethyl)benzimidazole
PubChem CID55876053
Molecular FormulaC17H14F3N3O3
Molecular Weight365.31 g/mol
Exact Mass365.10
IUPAC Name1-[3-(4-nitrophenoxy)propyl]-2-(trifluoromethyl)benzimidazole
SMILESO=[N+]([O-])c1ccc(OCCCn2c(C(F)(F)F)nc3ccccc32)cc1
InChIInChI=1S/C17H14F3N3O3/c18-17(19,20)16-21-14-4-1-2-5-15(14)22(16)10-3-11-26-13-8-6-12(7-9-13)23(24)25/h1-2,4-9H,3,10-11H2
InChIKeyQBDIGRNSZXKSER-UHFFFAOYSA-N
XLogP4.43
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethoxy]benzonitrile
CID 35503113
1-[2-(4-chlorophenoxy)ethyl]-2-(trifluoromethyl)benzimidazole
CID 611619
1-butyl-2-(trifluoromethyl)benzimidazole
CID 3746789
3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethoxy]aniline
CID 94757330
1-(3-phenylpropyl)-2-(trifluoromethyl)benzimidazole
CID 16996767
5-[2-(trifluoromethyl)benzimidazol-1-yl]pentan-1-ol
CID 111469972
1-[3-(2-prop-2-enylphenoxy)propyl]-2-(trifluoromethyl)benzimidazole
CID 16996797
methyl 4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoate
CID 56791848
1-[4-(2-propan-2-ylphenoxy)butyl]-2-(trifluoromethyl)benzimidazole
CID 16996825
2-phenoxy-N-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethyl]acetamide
CID 53063129
1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-2-(trifluoromethyl)benzimidazole
CID 16996795
2-tert-butyl-1-[2-(4-methoxyphenoxy)ethyl]benzimidazole
CID 17000405

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-nitrophenoxy)propyl]-2-(trifluoromethyl)benzimidazole?
The IUPAC name of 1-[3-(4-nitrophenoxy)propyl]-2-(trifluoromethyl)benzimidazole (CID 55876053) is 1-[3-(4-nitrophenoxy)propyl]-2-(trifluoromethyl)benzimidazole.
What is the SMILES notation for 1-[3-(4-nitrophenoxy)propyl]-2-(trifluoromethyl)benzimidazole?
The canonical SMILES for 1-[3-(4-nitrophenoxy)propyl]-2-(trifluoromethyl)benzimidazole is O=[N+]([O-])c1ccc(OCCCn2c(C(F)(F)F)nc3ccccc32)cc1.
What is the InChIKey of 1-[3-(4-nitrophenoxy)propyl]-2-(trifluoromethyl)benzimidazole?
The InChIKey is QBDIGRNSZXKSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O3/c18-17(19,20)16-21-14-4-1-2-5-15(14)22(16)10-3-11-26-13-8-6-12(7-9-13)23(24)25/h1-2,4-9H,3,10-11H2.
What are the key properties of 1-[3-(4-nitrophenoxy)propyl]-2-(trifluoromethyl)benzimidazole?
1-[3-(4-nitrophenoxy)propyl]-2-(trifluoromethyl)benzimidazole has a molecular weight of 365.31 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-nitrophenoxy)propyl]-2-(trifluoromethyl)benzimidazole is sourced from PubChem (CID 55876053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).