5-tert-butyl-2-fluoropyridine;2-tert-butyl-4-methyl-1,3-oxazole;4-tert-butyl-2-methylpyridine;methane

C29H48FN3O — CID 162133074

IUPAC5-tert-butyl-2-fluoropyridine;2-tert-butyl-4-methyl-1,3-oxazole;4-tert-butyl-2-methylpyridine;methane
SMILESC.C.CC(C)(C)c1ccc(F)nc1.Cc1cc(C(C)(C)C)ccn1.Cc1coc(C(C)(C)C)n1
InChIInChI=1S/C10H15N.C9H12FN.C8H13NO.2CH4/c1-8-7-9(5-6-11-8)10(2,3)4;1-9(2,3)7-4-5-8(10)11-6-7;1-6-5-10-7(9-6)8(2,3)4;;/h5-7H,1-4H3;4-6H,1-3H3;5H,1-4H3;2*1H4
InChIKeyZIXOHIFPVGYWBK-UHFFFAOYSA-N
MW473.72 g/mol
LogP8.76
Rot. Bonds

About 5-tert-butyl-2-fluoropyridine;2-tert-butyl-4-methyl-1,3-oxazole;4-tert-butyl-2-methylpyridine;methane

5-tert-butyl-2-fluoropyridine;2-tert-butyl-4-methyl-1,3-oxazole;4-tert-butyl-2-methylpyridine;methane (PubChem CID 162133074) has the molecular formula C29H48FN3O and a molecular weight of 473.72 g/mol. Its IUPAC name is 5-tert-butyl-2-fluoropyridine;2-tert-butyl-4-methyl-1,3-oxazole;4-tert-butyl-2-methylpyridine;methane.

Molecular Properties

Compound Name5-tert-butyl-2-fluoropyridine;2-tert-butyl-4-methyl-1,3-oxazole;4-tert-butyl-2-methylpyridine;methane
PubChem CID162133074
Molecular FormulaC29H48FN3O
Molecular Weight473.72 g/mol
Exact Mass473.38
IUPAC Name5-tert-butyl-2-fluoropyridine;2-tert-butyl-4-methyl-1,3-oxazole;4-tert-butyl-2-methylpyridine;methane
SMILESC.C.CC(C)(C)c1ccc(F)nc1.Cc1cc(C(C)(C)C)ccn1.Cc1coc(C(C)(C)C)n1
InChIInChI=1S/C10H15N.C9H12FN.C8H13NO.2CH4/c1-8-7-9(5-6-11-8)10(2,3)4;1-9(2,3)7-4-5-8(10)11-6-7;1-6-5-10-7(9-6)8(2,3)4;;/h5-7H,1-4H3;4-6H,1-3H3;5H,1-4H3;2*1H4
InChIKeyZIXOHIFPVGYWBK-UHFFFAOYSA-N
XLogP8.76
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.72
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-fluoropyridine;2-tert-butyl-4-methyl-1,3-oxazole;4-tert-butyl-2-methylpyridine;methane?
The IUPAC name of 5-tert-butyl-2-fluoropyridine;2-tert-butyl-4-methyl-1,3-oxazole;4-tert-butyl-2-methylpyridine;methane (CID 162133074) is 5-tert-butyl-2-fluoropyridine;2-tert-butyl-4-methyl-1,3-oxazole;4-tert-butyl-2-methylpyridine;methane.
What is the SMILES notation for 5-tert-butyl-2-fluoropyridine;2-tert-butyl-4-methyl-1,3-oxazole;4-tert-butyl-2-methylpyridine;methane?
The canonical SMILES for 5-tert-butyl-2-fluoropyridine;2-tert-butyl-4-methyl-1,3-oxazole;4-tert-butyl-2-methylpyridine;methane is C.C.CC(C)(C)c1ccc(F)nc1.Cc1cc(C(C)(C)C)ccn1.Cc1coc(C(C)(C)C)n1.
What is the InChIKey of 5-tert-butyl-2-fluoropyridine;2-tert-butyl-4-methyl-1,3-oxazole;4-tert-butyl-2-methylpyridine;methane?
The InChIKey is ZIXOHIFPVGYWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N.C9H12FN.C8H13NO.2CH4/c1-8-7-9(5-6-11-8)10(2,3)4;1-9(2,3)7-4-5-8(10)11-6-7;1-6-5-10-7(9-6)8(2,3)4;;/h5-7H,1-4H3;4-6H,1-3H3;5H,1-4H3;2*1H4.
What are the key properties of 5-tert-butyl-2-fluoropyridine;2-tert-butyl-4-methyl-1,3-oxazole;4-tert-butyl-2-methylpyridine;methane?
5-tert-butyl-2-fluoropyridine;2-tert-butyl-4-methyl-1,3-oxazole;4-tert-butyl-2-methylpyridine;methane has a molecular weight of 473.72 g/mol, XLogP of 8.76, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-fluoropyridine;2-tert-butyl-4-methyl-1,3-oxazole;4-tert-butyl-2-methylpyridine;methane is sourced from PubChem (CID 162133074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).