5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methyl-2-nitroimidazole

C15H18FN3O3 — CID 122606363

IUPAC5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methyl-2-nitroimidazole
SMILESCn1c(COc2cccc(F)c2C(C)(C)C)cnc1[N+](=O)[O-]
InChIInChI=1S/C15H18FN3O3/c1-15(2,3)13-11(16)6-5-7-12(13)22-9-10-8-17-14(18(10)4)19(20)21/h5-8H,9H2,1-4H3
InChIKeyNQNFYIIJQQNZCP-UHFFFAOYSA-N
MW307.33 g/mol
LogP3.34
Rot. Bonds4

About 5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methyl-2-nitroimidazole

5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methyl-2-nitroimidazole (PubChem CID 122606363) has the molecular formula C15H18FN3O3 and a molecular weight of 307.33 g/mol. Its IUPAC name is 5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methyl-2-nitroimidazole.

Molecular Properties

Compound Name5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methyl-2-nitroimidazole
PubChem CID122606363
Molecular FormulaC15H18FN3O3
Molecular Weight307.33 g/mol
Exact Mass307.13
IUPAC Name5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methyl-2-nitroimidazole
SMILESCn1c(COc2cccc(F)c2C(C)(C)C)cnc1[N+](=O)[O-]
InChIInChI=1S/C15H18FN3O3/c1-15(2,3)13-11(16)6-5-7-12(13)22-9-10-8-17-14(18(10)4)19(20)21/h5-8H,9H2,1-4H3
InChIKeyNQNFYIIJQQNZCP-UHFFFAOYSA-N
XLogP3.34
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 53.34
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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Frequently Asked Questions

What is the IUPAC name of 5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methyl-2-nitroimidazole?
The IUPAC name of 5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methyl-2-nitroimidazole (CID 122606363) is 5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methyl-2-nitroimidazole.
What is the SMILES notation for 5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methyl-2-nitroimidazole?
The canonical SMILES for 5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methyl-2-nitroimidazole is Cn1c(COc2cccc(F)c2C(C)(C)C)cnc1[N+](=O)[O-].
What is the InChIKey of 5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methyl-2-nitroimidazole?
The InChIKey is NQNFYIIJQQNZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O3/c1-15(2,3)13-11(16)6-5-7-12(13)22-9-10-8-17-14(18(10)4)19(20)21/h5-8H,9H2,1-4H3.
What are the key properties of 5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methyl-2-nitroimidazole?
5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methyl-2-nitroimidazole has a molecular weight of 307.33 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methyl-2-nitroimidazole is sourced from PubChem (CID 122606363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).