4-[4-(4-nitro-1H-benzimidazol-2-yl)-2-(trifluoromethyl)phenyl]morpholine

C18H15F3N4O3 — CID 151194790

IUPAC4-[4-(4-nitro-1H-benzimidazol-2-yl)-2-(trifluoromethyl)phenyl]morpholine
SMILESO=[N+]([O-])c1cccc2[nH]c(-c3ccc(N4CCOCC4)c(C(F)(F)F)c3)nc12
InChIInChI=1S/C18H15F3N4O3/c19-18(20,21)12-10-11(4-5-14(12)24-6-8-28-9-7-24)17-22-13-2-1-3-15(25(26)27)16(13)23-17/h1-5,10H,6-9H2,(H,22,23)
InChIKeyNHBKKBZKQJATGM-UHFFFAOYSA-N
MW392.34 g/mol
LogP3.99
Rot. Bonds3

About 4-[4-(4-nitro-1H-benzimidazol-2-yl)-2-(trifluoromethyl)phenyl]morpholine

4-[4-(4-nitro-1H-benzimidazol-2-yl)-2-(trifluoromethyl)phenyl]morpholine (PubChem CID 151194790) has the molecular formula C18H15F3N4O3 and a molecular weight of 392.34 g/mol. Its IUPAC name is 4-[4-(4-nitro-1H-benzimidazol-2-yl)-2-(trifluoromethyl)phenyl]morpholine.

Molecular Properties

Compound Name4-[4-(4-nitro-1H-benzimidazol-2-yl)-2-(trifluoromethyl)phenyl]morpholine
PubChem CID151194790
Molecular FormulaC18H15F3N4O3
Molecular Weight392.34 g/mol
Exact Mass392.11
IUPAC Name4-[4-(4-nitro-1H-benzimidazol-2-yl)-2-(trifluoromethyl)phenyl]morpholine
SMILESO=[N+]([O-])c1cccc2[nH]c(-c3ccc(N4CCOCC4)c(C(F)(F)F)c3)nc12
InChIInChI=1S/C18H15F3N4O3/c19-18(20,21)12-10-11(4-5-14(12)24-6-8-28-9-7-24)17-22-13-2-1-3-15(25(26)27)16(13)23-17/h1-5,10H,6-9H2,(H,22,23)
InChIKeyNHBKKBZKQJATGM-UHFFFAOYSA-N
XLogP3.99
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 53.99
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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Related Compounds

4-nitro-2-phenyl-1H-benzimidazole
CID 3495719
5-morpholin-4-yl-2-nitro-4-(trifluoromethyl)aniline
CID 141059640
2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-6-nitroaniline
CID 58592700
4-nitro-2-phenyl-6-(trifluoromethyl)-1H-benzimidazole
CID 10913822
methyl 4-(4-nitro-1H-benzimidazol-2-yl)benzoate
CID 4915276
4-[4-(6-chloropyridazin-3-yl)-2-(trifluoromethyl)phenyl]morpholine
CID 88941861
2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-1H-benzimidazole
CID 64722297
4-[5-(5-fluoropyrimidin-2-yl)-2-nitrophenyl]morpholine
CID 151690779
4-[2-[4-(3-chloro-2-pyridinyl)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-4-yl]morpholine
CID 11547078
4-(3-fluoro-2-nitrophenyl)morpholine
CID 53255500
4-[4-tert-butyl-2-(trifluoromethyl)phenyl]morpholine
CID 58525019
4-(2,3-difluoro-4-nitrophenyl)morpholine
CID 58072318

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-nitro-1H-benzimidazol-2-yl)-2-(trifluoromethyl)phenyl]morpholine?
The IUPAC name of 4-[4-(4-nitro-1H-benzimidazol-2-yl)-2-(trifluoromethyl)phenyl]morpholine (CID 151194790) is 4-[4-(4-nitro-1H-benzimidazol-2-yl)-2-(trifluoromethyl)phenyl]morpholine.
What is the SMILES notation for 4-[4-(4-nitro-1H-benzimidazol-2-yl)-2-(trifluoromethyl)phenyl]morpholine?
The canonical SMILES for 4-[4-(4-nitro-1H-benzimidazol-2-yl)-2-(trifluoromethyl)phenyl]morpholine is O=[N+]([O-])c1cccc2[nH]c(-c3ccc(N4CCOCC4)c(C(F)(F)F)c3)nc12.
What is the InChIKey of 4-[4-(4-nitro-1H-benzimidazol-2-yl)-2-(trifluoromethyl)phenyl]morpholine?
The InChIKey is NHBKKBZKQJATGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O3/c19-18(20,21)12-10-11(4-5-14(12)24-6-8-28-9-7-24)17-22-13-2-1-3-15(25(26)27)16(13)23-17/h1-5,10H,6-9H2,(H,22,23).
What are the key properties of 4-[4-(4-nitro-1H-benzimidazol-2-yl)-2-(trifluoromethyl)phenyl]morpholine?
4-[4-(4-nitro-1H-benzimidazol-2-yl)-2-(trifluoromethyl)phenyl]morpholine has a molecular weight of 392.34 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-nitro-1H-benzimidazol-2-yl)-2-(trifluoromethyl)phenyl]morpholine is sourced from PubChem (CID 151194790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).