2-tert-butyl-1-[(4-fluorooxan-4-yl)methyl]-4-iodoimidazole

C13H20FIN2O — CID 67456453

IUPAC2-tert-butyl-1-[(4-fluorooxan-4-yl)methyl]-4-iodoimidazole
SMILESCC(C)(C)c1nc(I)cn1CC1(F)CCOCC1
InChIInChI=1S/C13H20FIN2O/c1-12(2,3)11-16-10(15)8-17(11)9-13(14)4-6-18-7-5-13/h8H,4-7,9H2,1-3H3
InChIKeyBRXDJIBAZAOPQB-UHFFFAOYSA-N
MW366.22 g/mol
LogP3.30
Rot. Bonds2

About 2-tert-butyl-1-[(4-fluorooxan-4-yl)methyl]-4-iodoimidazole

2-tert-butyl-1-[(4-fluorooxan-4-yl)methyl]-4-iodoimidazole (PubChem CID 67456453) has the molecular formula C13H20FIN2O and a molecular weight of 366.22 g/mol. Its IUPAC name is 2-tert-butyl-1-[(4-fluorooxan-4-yl)methyl]-4-iodoimidazole.

Molecular Properties

Compound Name2-tert-butyl-1-[(4-fluorooxan-4-yl)methyl]-4-iodoimidazole
PubChem CID67456453
Molecular FormulaC13H20FIN2O
Molecular Weight366.22 g/mol
Exact Mass366.06
IUPAC Name2-tert-butyl-1-[(4-fluorooxan-4-yl)methyl]-4-iodoimidazole
SMILESCC(C)(C)c1nc(I)cn1CC1(F)CCOCC1
InChIInChI=1S/C13H20FIN2O/c1-12(2,3)11-16-10(15)8-17(11)9-13(14)4-6-18-7-5-13/h8H,4-7,9H2,1-3H3
InChIKeyBRXDJIBAZAOPQB-UHFFFAOYSA-N
XLogP3.30
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-(1-methyl-1H-imidazol-2-yl)-1-[2-(tetrahydro-3-furanyl)ethyl]piperidine
CID 70751123
7-[(1-Methylimidazol-2-yl)methyl]-2-oxa-7-azaspiro[3.5]nonane
CID 97399390
1-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)methanamine
CID 77096923
Tributyl-[2-tert-butyl-1-[(4-fluorooxan-4-yl)methyl]imidazol-4-yl]stannane
CID 67456837
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(oxan-4-yl)methanamine
CID 55226430
4-[(1-Ethylimidazol-2-yl)methyl]-4-fluoro-5-methoxypentan-1-amine
CID 103392381
4-Fluoro-4-(methoxymethyl)-5-(1-methylimidazol-2-yl)pentan-1-amine
CID 103392490
1-[1-(difluoromethyl)imidazol-2-yl]-N-[(4-methyloxan-4-yl)methyl]methanamine
CID 103743635
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(oxan-4-yl)ethanamine
CID 103769021
4-Fluoro-4-(methoxymethyl)-5-(1-propylimidazol-2-yl)pentan-1-amine
CID 113810917
1-[[1-(Difluoromethyl)imidazol-2-yl]methyl]-4-(methoxymethyl)-4-methylpiperidine
CID 122159334
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methyl-1-(oxan-3-yl)methanamine
CID 132286831

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-[(4-fluorooxan-4-yl)methyl]-4-iodoimidazole?
The IUPAC name of 2-tert-butyl-1-[(4-fluorooxan-4-yl)methyl]-4-iodoimidazole (CID 67456453) is 2-tert-butyl-1-[(4-fluorooxan-4-yl)methyl]-4-iodoimidazole.
What is the SMILES notation for 2-tert-butyl-1-[(4-fluorooxan-4-yl)methyl]-4-iodoimidazole?
The canonical SMILES for 2-tert-butyl-1-[(4-fluorooxan-4-yl)methyl]-4-iodoimidazole is CC(C)(C)c1nc(I)cn1CC1(F)CCOCC1.
What is the InChIKey of 2-tert-butyl-1-[(4-fluorooxan-4-yl)methyl]-4-iodoimidazole?
The InChIKey is BRXDJIBAZAOPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FIN2O/c1-12(2,3)11-16-10(15)8-17(11)9-13(14)4-6-18-7-5-13/h8H,4-7,9H2,1-3H3.
What are the key properties of 2-tert-butyl-1-[(4-fluorooxan-4-yl)methyl]-4-iodoimidazole?
2-tert-butyl-1-[(4-fluorooxan-4-yl)methyl]-4-iodoimidazole has a molecular weight of 366.22 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-[(4-fluorooxan-4-yl)methyl]-4-iodoimidazole is sourced from PubChem (CID 67456453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).