N,N-dimethyl-2-[2-nitro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]ethanamine

C14H15F3N4O3 — CID 178075374

IUPACN,N-dimethyl-2-[2-nitro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]ethanamine
SMILESCN(C)CCOc1ccc(-c2ncc(C(F)(F)F)[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15F3N4O3/c1-20(2)5-6-24-11-4-3-9(7-10(11)21(22)23)13-18-8-12(19-13)14(15,16)17/h3-4,7-8H,5-6H2,1-2H3,(H,18,19)
InChIKeyIHDGUFFVTFIEMD-UHFFFAOYSA-N
MW344.29 g/mol
LogP2.94
Rot. Bonds6

About N,N-dimethyl-2-[2-nitro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]ethanamine

N,N-dimethyl-2-[2-nitro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]ethanamine (PubChem CID 178075374) has the molecular formula C14H15F3N4O3 and a molecular weight of 344.29 g/mol. Its IUPAC name is N,N-dimethyl-2-[2-nitro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[2-nitro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]ethanamine
PubChem CID178075374
Molecular FormulaC14H15F3N4O3
Molecular Weight344.29 g/mol
Exact Mass344.11
IUPAC NameN,N-dimethyl-2-[2-nitro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]ethanamine
SMILESCN(C)CCOc1ccc(-c2ncc(C(F)(F)F)[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15F3N4O3/c1-20(2)5-6-24-11-4-3-9(7-10(11)21(22)23)13-18-8-12(19-13)14(15,16)17/h3-4,7-8H,5-6H2,1-2H3,(H,18,19)
InChIKeyIHDGUFFVTFIEMD-UHFFFAOYSA-N
XLogP2.94
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 52.94
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

2-[4-[2-(1,1-difluoroethoxy)ethoxy]-3-nitrophenyl]-5-(trifluoromethyl)-1H-imidazole
CID 178075227
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
3-[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]-1,2,4-oxadiazol-5-amine
CID 82358622
N-[[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]methyl]-2-methylpropan-2-amine
CID 63056015
N,N-dimethyl-2-[(5-nitro-1H-indazol-6-yl)oxy]ethanamine
CID 118096113
2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole
CID 110538737
N-[[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]methyl]-2-methoxyethanamine
CID 63055852
2-[3-methyl-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-imidazole
CID 87928901
6-methyl-2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole
CID 110538074
2-[3-(methoxymethoxy)phenyl]-5-(trifluoromethyl)-1H-imidazole
CID 22759806
methyl 3-[2-(dimethylamino)ethoxy]-4-nitrobenzoate
CID 113223309

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[2-nitro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]ethanamine?
The IUPAC name of N,N-dimethyl-2-[2-nitro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]ethanamine (CID 178075374) is N,N-dimethyl-2-[2-nitro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[2-nitro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[2-nitro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]ethanamine is CN(C)CCOc1ccc(-c2ncc(C(F)(F)F)[nH]2)cc1[N+](=O)[O-].
What is the InChIKey of N,N-dimethyl-2-[2-nitro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]ethanamine?
The InChIKey is IHDGUFFVTFIEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O3/c1-20(2)5-6-24-11-4-3-9(7-10(11)21(22)23)13-18-8-12(19-13)14(15,16)17/h3-4,7-8H,5-6H2,1-2H3,(H,18,19).
What are the key properties of N,N-dimethyl-2-[2-nitro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]ethanamine?
N,N-dimethyl-2-[2-nitro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]ethanamine has a molecular weight of 344.29 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[2-nitro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]ethanamine is sourced from PubChem (CID 178075374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).