2-[4-(cyclobutylmethoxy)-3-nitrophenyl]-5-(trifluoromethyl)-1H-imidazole

C15H14F3N3O3 — CID 178075470

IUPAC2-[4-(cyclobutylmethoxy)-3-nitrophenyl]-5-(trifluoromethyl)-1H-imidazole
SMILESO=[N+]([O-])c1cc(-c2ncc(C(F)(F)F)[nH]2)ccc1OCC1CCC1
InChIInChI=1S/C15H14F3N3O3/c16-15(17,18)13-7-19-14(20-13)10-4-5-12(11(6-10)21(22)23)24-8-9-2-1-3-9/h4-7,9H,1-3,8H2,(H,19,20)
InChIKeyZYGOUDCDRDLZHD-UHFFFAOYSA-N
MW341.29 g/mol
LogP4.18
Rot. Bonds5

About 2-[4-(cyclobutylmethoxy)-3-nitrophenyl]-5-(trifluoromethyl)-1H-imidazole

2-[4-(cyclobutylmethoxy)-3-nitrophenyl]-5-(trifluoromethyl)-1H-imidazole (PubChem CID 178075470) has the molecular formula C15H14F3N3O3 and a molecular weight of 341.29 g/mol. Its IUPAC name is 2-[4-(cyclobutylmethoxy)-3-nitrophenyl]-5-(trifluoromethyl)-1H-imidazole.

Molecular Properties

Compound Name2-[4-(cyclobutylmethoxy)-3-nitrophenyl]-5-(trifluoromethyl)-1H-imidazole
PubChem CID178075470
Molecular FormulaC15H14F3N3O3
Molecular Weight341.29 g/mol
Exact Mass341.10
IUPAC Name2-[4-(cyclobutylmethoxy)-3-nitrophenyl]-5-(trifluoromethyl)-1H-imidazole
SMILESO=[N+]([O-])c1cc(-c2ncc(C(F)(F)F)[nH]2)ccc1OCC1CCC1
InChIInChI=1S/C15H14F3N3O3/c16-15(17,18)13-7-19-14(20-13)10-4-5-12(11(6-10)21(22)23)24-8-9-2-1-3-9/h4-7,9H,1-3,8H2,(H,19,20)
InChIKeyZYGOUDCDRDLZHD-UHFFFAOYSA-N
XLogP4.18
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N,N-dimethyl-2-[2-nitro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]ethanamine
CID 178075374
2-[4-[2-(1,1-difluoroethoxy)ethoxy]-3-nitrophenyl]-5-(trifluoromethyl)-1H-imidazole
CID 178075227
1-[4-[2-[2-nitro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]ethyl]piperazin-1-yl]ethanone
CID 178075212
N-[2-(cyclopentylmethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)prop-2-ynamide
CID 178075604
4-(bromomethyl)-1-(cyclohexylmethoxy)-2-nitrobenzene
CID 43324624
4-chloro-1-(cyclopropylmethoxy)-2-nitrobenzene
CID 71758415
2-(cyclopropylmethoxy)-1-nitro-4-(trifluoromethyl)benzene
CID 167459842
N-[[4-(cyclobutylmethoxy)-3-nitrophenyl]methyl]ethanamine
CID 65460286
1,2-bis(cyclobutylmethoxy)-4-nitrobenzene
CID 125465351
2-(cyclohexylmethoxy)-4-fluoro-1-nitrobenzene
CID 58735850
1-(cyclopropylmethoxy)-4-nitro-2-(trifluoromethyl)benzene
CID 10563340
3-[(4-bromo-2-nitrophenoxy)methyl]piperidine
CID 55211128

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclobutylmethoxy)-3-nitrophenyl]-5-(trifluoromethyl)-1H-imidazole?
The IUPAC name of 2-[4-(cyclobutylmethoxy)-3-nitrophenyl]-5-(trifluoromethyl)-1H-imidazole (CID 178075470) is 2-[4-(cyclobutylmethoxy)-3-nitrophenyl]-5-(trifluoromethyl)-1H-imidazole.
What is the SMILES notation for 2-[4-(cyclobutylmethoxy)-3-nitrophenyl]-5-(trifluoromethyl)-1H-imidazole?
The canonical SMILES for 2-[4-(cyclobutylmethoxy)-3-nitrophenyl]-5-(trifluoromethyl)-1H-imidazole is O=[N+]([O-])c1cc(-c2ncc(C(F)(F)F)[nH]2)ccc1OCC1CCC1.
What is the InChIKey of 2-[4-(cyclobutylmethoxy)-3-nitrophenyl]-5-(trifluoromethyl)-1H-imidazole?
The InChIKey is ZYGOUDCDRDLZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O3/c16-15(17,18)13-7-19-14(20-13)10-4-5-12(11(6-10)21(22)23)24-8-9-2-1-3-9/h4-7,9H,1-3,8H2,(H,19,20).
What are the key properties of 2-[4-(cyclobutylmethoxy)-3-nitrophenyl]-5-(trifluoromethyl)-1H-imidazole?
2-[4-(cyclobutylmethoxy)-3-nitrophenyl]-5-(trifluoromethyl)-1H-imidazole has a molecular weight of 341.29 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclobutylmethoxy)-3-nitrophenyl]-5-(trifluoromethyl)-1H-imidazole is sourced from PubChem (CID 178075470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).