1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-nitroimidazole

C10H5ClF3N3O3 — CID 142498364

IUPAC1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-nitroimidazole
SMILESO=[N+]([O-])c1cn(-c2ccc(OC(F)(F)F)c(Cl)c2)cn1
InChIInChI=1S/C10H5ClF3N3O3/c11-7-3-6(1-2-8(7)20-10(12,13)14)16-4-9(15-5-16)17(18)19/h1-5H
InChIKeyRVOBGEPPWOXTQQ-UHFFFAOYSA-N
MW307.62 g/mol
LogP3.33
Rot. Bonds3

About 1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-nitroimidazole

1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-nitroimidazole (PubChem CID 142498364) has the molecular formula C10H5ClF3N3O3 and a molecular weight of 307.62 g/mol. Its IUPAC name is 1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-nitroimidazole.

Molecular Properties

Compound Name1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-nitroimidazole
PubChem CID142498364
Molecular FormulaC10H5ClF3N3O3
Molecular Weight307.62 g/mol
Exact Mass307.00
IUPAC Name1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-nitroimidazole
SMILESO=[N+]([O-])c1cn(-c2ccc(OC(F)(F)F)c(Cl)c2)cn1
InChIInChI=1S/C10H5ClF3N3O3/c11-7-3-6(1-2-8(7)20-10(12,13)14)16-4-9(15-5-16)17(18)19/h1-5H
InChIKeyRVOBGEPPWOXTQQ-UHFFFAOYSA-N
XLogP3.33
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.62
LogP ≤ 53.33
H-Bond Donors ≤ 50
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-1-{4-(trifluoromethoxy)phenyl}-1H-imidazole
CID 52953342
N-(3-Chloro-4-methoxy-phenyl)-2-(2-methyl-5-nitro-imidazol-1-yl)-acetamide
CID 707268
1-(4-methoxyphenyl)-4-nitro-1H-imidazole
CID 3003610
4-nitro-1-{3-(trifluoromethoxy)phenyl}-1H-imidazole
CID 53231651
4-nitro-1-{2-(trifluoromethoxy)phenyl}-1H-imidazole
CID 52953341
2-methyl-4-nitro-1-{4-(trifluoromethoxy)phenyl}-1H-imidazole
CID 53231881
N-(3-chloro-4-methoxyphenyl)-5-nitropyridin-2-amine
CID 2849330
1-(4-Methoxyphenyl)-2-methyl-4-nitroimidazole
CID 3003609
[1-[3-Chloro-4-(trifluoromethoxy)phenyl]-2-fluoroimidazol-4-yl]methanol
CID 23001322
1-[3-Chloro-4-(trifluoromethoxy)phenyl]-4-(imidazol-1-ylmethyl)imidazole;hydrochloride
CID 23445094
1-[3-Chloro-4-(trifluoromethoxy)phenyl]-4-(imidazol-1-ylmethyl)imidazole
CID 23445095
[1-[3-Chloro-4-(trifluoromethoxy)phenyl]imidazol-4-yl]methanol
CID 23445138

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-nitroimidazole?
The IUPAC name of 1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-nitroimidazole (CID 142498364) is 1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-nitroimidazole.
What is the SMILES notation for 1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-nitroimidazole?
The canonical SMILES for 1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-nitroimidazole is O=[N+]([O-])c1cn(-c2ccc(OC(F)(F)F)c(Cl)c2)cn1.
What is the InChIKey of 1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-nitroimidazole?
The InChIKey is RVOBGEPPWOXTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF3N3O3/c11-7-3-6(1-2-8(7)20-10(12,13)14)16-4-9(15-5-16)17(18)19/h1-5H.
What are the key properties of 1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-nitroimidazole?
1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-nitroimidazole has a molecular weight of 307.62 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-nitroimidazole is sourced from PubChem (CID 142498364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).