5-tert-butyl-2-chloropyridine;3-tert-butyl-2,5-dichloropyridine;2-tert-butyl-5-fluoropyridine;3-tert-butyl-6-methoxy-2-methylpyridine;5-tert-butyl-2-methoxypyridine

C48H67Cl3FN5O2 — CID 158485194

IUPAC5-tert-butyl-2-chloropyridine;3-tert-butyl-2,5-dichloropyridine;2-tert-butyl-5-fluoropyridine;3-tert-butyl-6-methoxy-2-methylpyridine;5-tert-butyl-2-methoxypyridine
SMILESCC(C)(C)c1cc(Cl)cnc1Cl.CC(C)(C)c1ccc(Cl)nc1.CC(C)(C)c1ccc(F)cn1.COc1ccc(C(C)(C)C)c(C)n1.COc1ccc(C(C)(C)C)cn1
InChIInChI=1S/C11H17NO.C10H15NO.C9H11Cl2N.C9H12ClN.C9H12FN/c1-8-9(11(2,3)4)6-7-10(12-8)13-5;1-10(2,3)8-5-6-9(12-4)11-7-8;1-9(2,3)7-4-6(10)5-12-8(7)11;1-9(2,3)7-4-5-8(10)11-6-7;1-9(2,3)8-5-4-7(10)6-11-8/h6-7H,1-5H3;5-7H,1-4H3;4-5H,1-3H3;2*4-6H,1-3H3
InChIKeyHHZYDRXXONIZAD-UHFFFAOYSA-N
MW871.45 g/mol
LogP14.32
Rot. Bonds2

About 5-tert-butyl-2-chloropyridine;3-tert-butyl-2,5-dichloropyridine;2-tert-butyl-5-fluoropyridine;3-tert-butyl-6-methoxy-2-methylpyridine;5-tert-butyl-2-methoxypyridine

5-tert-butyl-2-chloropyridine;3-tert-butyl-2,5-dichloropyridine;2-tert-butyl-5-fluoropyridine;3-tert-butyl-6-methoxy-2-methylpyridine;5-tert-butyl-2-methoxypyridine (PubChem CID 158485194) has the molecular formula C48H67Cl3FN5O2 and a molecular weight of 871.45 g/mol. Its IUPAC name is 5-tert-butyl-2-chloropyridine;3-tert-butyl-2,5-dichloropyridine;2-tert-butyl-5-fluoropyridine;3-tert-butyl-6-methoxy-2-methylpyridine;5-tert-butyl-2-methoxypyridine.

Molecular Properties

Compound Name5-tert-butyl-2-chloropyridine;3-tert-butyl-2,5-dichloropyridine;2-tert-butyl-5-fluoropyridine;3-tert-butyl-6-methoxy-2-methylpyridine;5-tert-butyl-2-methoxypyridine
PubChem CID158485194
Molecular FormulaC48H67Cl3FN5O2
Molecular Weight871.45 g/mol
Exact Mass869.43
IUPAC Name5-tert-butyl-2-chloropyridine;3-tert-butyl-2,5-dichloropyridine;2-tert-butyl-5-fluoropyridine;3-tert-butyl-6-methoxy-2-methylpyridine;5-tert-butyl-2-methoxypyridine
SMILESCC(C)(C)c1cc(Cl)cnc1Cl.CC(C)(C)c1ccc(Cl)nc1.CC(C)(C)c1ccc(F)cn1.COc1ccc(C(C)(C)C)c(C)n1.COc1ccc(C(C)(C)C)cn1
InChIInChI=1S/C11H17NO.C10H15NO.C9H11Cl2N.C9H12ClN.C9H12FN/c1-8-9(11(2,3)4)6-7-10(12-8)13-5;1-10(2,3)8-5-6-9(12-4)11-7-8;1-9(2,3)7-4-6(10)5-12-8(7)11;1-9(2,3)7-4-5-8(10)11-6-7;1-9(2,3)8-5-4-7(10)6-11-8/h6-7H,1-5H3;5-7H,1-4H3;4-5H,1-3H3;2*4-6H,1-3H3
InChIKeyHHZYDRXXONIZAD-UHFFFAOYSA-N
XLogP14.32
TPSA82.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.45
LogP ≤ 514.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-chloropyridine;3-tert-butyl-2,5-dichloropyridine;2-tert-butyl-5-fluoropyridine;3-tert-butyl-6-methoxy-2-methylpyridine;5-tert-butyl-2-methoxypyridine?
The IUPAC name of 5-tert-butyl-2-chloropyridine;3-tert-butyl-2,5-dichloropyridine;2-tert-butyl-5-fluoropyridine;3-tert-butyl-6-methoxy-2-methylpyridine;5-tert-butyl-2-methoxypyridine (CID 158485194) is 5-tert-butyl-2-chloropyridine;3-tert-butyl-2,5-dichloropyridine;2-tert-butyl-5-fluoropyridine;3-tert-butyl-6-methoxy-2-methylpyridine;5-tert-butyl-2-methoxypyridine.
What is the SMILES notation for 5-tert-butyl-2-chloropyridine;3-tert-butyl-2,5-dichloropyridine;2-tert-butyl-5-fluoropyridine;3-tert-butyl-6-methoxy-2-methylpyridine;5-tert-butyl-2-methoxypyridine?
The canonical SMILES for 5-tert-butyl-2-chloropyridine;3-tert-butyl-2,5-dichloropyridine;2-tert-butyl-5-fluoropyridine;3-tert-butyl-6-methoxy-2-methylpyridine;5-tert-butyl-2-methoxypyridine is CC(C)(C)c1cc(Cl)cnc1Cl.CC(C)(C)c1ccc(Cl)nc1.CC(C)(C)c1ccc(F)cn1.COc1ccc(C(C)(C)C)c(C)n1.COc1ccc(C(C)(C)C)cn1.
What is the InChIKey of 5-tert-butyl-2-chloropyridine;3-tert-butyl-2,5-dichloropyridine;2-tert-butyl-5-fluoropyridine;3-tert-butyl-6-methoxy-2-methylpyridine;5-tert-butyl-2-methoxypyridine?
The InChIKey is HHZYDRXXONIZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO.C10H15NO.C9H11Cl2N.C9H12ClN.C9H12FN/c1-8-9(11(2,3)4)6-7-10(12-8)13-5;1-10(2,3)8-5-6-9(12-4)11-7-8;1-9(2,3)7-4-6(10)5-12-8(7)11;1-9(2,3)7-4-5-8(10)11-6-7;1-9(2,3)8-5-4-7(10)6-11-8/h6-7H,1-5H3;5-7H,1-4H3;4-5H,1-3H3;2*4-6H,1-3H3.
What are the key properties of 5-tert-butyl-2-chloropyridine;3-tert-butyl-2,5-dichloropyridine;2-tert-butyl-5-fluoropyridine;3-tert-butyl-6-methoxy-2-methylpyridine;5-tert-butyl-2-methoxypyridine?
5-tert-butyl-2-chloropyridine;3-tert-butyl-2,5-dichloropyridine;2-tert-butyl-5-fluoropyridine;3-tert-butyl-6-methoxy-2-methylpyridine;5-tert-butyl-2-methoxypyridine has a molecular weight of 871.45 g/mol, XLogP of 14.32, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-chloropyridine;3-tert-butyl-2,5-dichloropyridine;2-tert-butyl-5-fluoropyridine;3-tert-butyl-6-methoxy-2-methylpyridine;5-tert-butyl-2-methoxypyridine is sourced from PubChem (CID 158485194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).