2-[4-[2-(1,1-difluoroethoxy)ethoxy]-3-nitrophenyl]-5-(trifluoromethyl)-1H-imidazole

C14H12F5N3O4 — CID 178075227

IUPAC2-[4-[2-(1,1-difluoroethoxy)ethoxy]-3-nitrophenyl]-5-(trifluoromethyl)-1H-imidazole
SMILESCC(F)(F)OCCOc1ccc(-c2ncc(C(F)(F)F)[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12F5N3O4/c1-13(15,16)26-5-4-25-10-3-2-8(6-9(10)22(23)24)12-20-7-11(21-12)14(17,18)19/h2-3,6-7H,4-5H2,1H3,(H,20,21)
InChIKeyAAJNPXFZEXWSLG-UHFFFAOYSA-N
MW381.26 g/mol
LogP4.01
Rot. Bonds7

About 2-[4-[2-(1,1-difluoroethoxy)ethoxy]-3-nitrophenyl]-5-(trifluoromethyl)-1H-imidazole

2-[4-[2-(1,1-difluoroethoxy)ethoxy]-3-nitrophenyl]-5-(trifluoromethyl)-1H-imidazole (PubChem CID 178075227) has the molecular formula C14H12F5N3O4 and a molecular weight of 381.26 g/mol. Its IUPAC name is 2-[4-[2-(1,1-difluoroethoxy)ethoxy]-3-nitrophenyl]-5-(trifluoromethyl)-1H-imidazole.

Molecular Properties

Compound Name2-[4-[2-(1,1-difluoroethoxy)ethoxy]-3-nitrophenyl]-5-(trifluoromethyl)-1H-imidazole
PubChem CID178075227
Molecular FormulaC14H12F5N3O4
Molecular Weight381.26 g/mol
Exact Mass381.07
IUPAC Name2-[4-[2-(1,1-difluoroethoxy)ethoxy]-3-nitrophenyl]-5-(trifluoromethyl)-1H-imidazole
SMILESCC(F)(F)OCCOc1ccc(-c2ncc(C(F)(F)F)[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12F5N3O4/c1-13(15,16)26-5-4-25-10-3-2-8(6-9(10)22(23)24)12-20-7-11(21-12)14(17,18)19/h2-3,6-7H,4-5H2,1H3,(H,20,21)
InChIKeyAAJNPXFZEXWSLG-UHFFFAOYSA-N
XLogP4.01
TPSA90.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 54.01
H-Bond Donors ≤ 51
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

N,N-dimethyl-2-[2-nitro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]ethanamine
CID 178075374
2-[4-(cyclobutylmethoxy)-3-nitrophenyl]-5-(trifluoromethyl)-1H-imidazole
CID 178075470
1-[4-[2-[2-nitro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]ethyl]piperazin-1-yl]ethanone
CID 178075212
4-bromo-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-nitrobenzene
CID 112695032
2-[3-(methoxymethoxy)phenyl]-5-(trifluoromethyl)-1H-imidazole
CID 22759806
4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-3-nitrobenzonitrile
CID 47458913
2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole
CID 110538737
2-[3-methyl-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-imidazole
CID 87928901
6-methyl-2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole
CID 110538074
2-[2-(4-methyl-3-nitrophenyl)-1H-imidazol-5-yl]ethanamine
CID 24764108
2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1H-imidazole
CID 151930953
2-[4-(chloromethyl)phenyl]-5-(trifluoromethyl)-1H-imidazole
CID 170707449

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,1-difluoroethoxy)ethoxy]-3-nitrophenyl]-5-(trifluoromethyl)-1H-imidazole?
The IUPAC name of 2-[4-[2-(1,1-difluoroethoxy)ethoxy]-3-nitrophenyl]-5-(trifluoromethyl)-1H-imidazole (CID 178075227) is 2-[4-[2-(1,1-difluoroethoxy)ethoxy]-3-nitrophenyl]-5-(trifluoromethyl)-1H-imidazole.
What is the SMILES notation for 2-[4-[2-(1,1-difluoroethoxy)ethoxy]-3-nitrophenyl]-5-(trifluoromethyl)-1H-imidazole?
The canonical SMILES for 2-[4-[2-(1,1-difluoroethoxy)ethoxy]-3-nitrophenyl]-5-(trifluoromethyl)-1H-imidazole is CC(F)(F)OCCOc1ccc(-c2ncc(C(F)(F)F)[nH]2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-[2-(1,1-difluoroethoxy)ethoxy]-3-nitrophenyl]-5-(trifluoromethyl)-1H-imidazole?
The InChIKey is AAJNPXFZEXWSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F5N3O4/c1-13(15,16)26-5-4-25-10-3-2-8(6-9(10)22(23)24)12-20-7-11(21-12)14(17,18)19/h2-3,6-7H,4-5H2,1H3,(H,20,21).
What are the key properties of 2-[4-[2-(1,1-difluoroethoxy)ethoxy]-3-nitrophenyl]-5-(trifluoromethyl)-1H-imidazole?
2-[4-[2-(1,1-difluoroethoxy)ethoxy]-3-nitrophenyl]-5-(trifluoromethyl)-1H-imidazole has a molecular weight of 381.26 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1,1-difluoroethoxy)ethoxy]-3-nitrophenyl]-5-(trifluoromethyl)-1H-imidazole is sourced from PubChem (CID 178075227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).