2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-fluoropyridine

C16H17ClFNO — CID 58442804

IUPAC2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-fluoropyridine
SMILESCC(C)(C)c1ccc(OCc2cccc(F)n2)c(Cl)c1
InChIInChI=1S/C16H17ClFNO/c1-16(2,3)11-7-8-14(13(17)9-11)20-10-12-5-4-6-15(18)19-12/h4-9H,10H2,1-3H3
InChIKeyLNDUHRONXVJTTE-UHFFFAOYSA-N
MW293.77 g/mol
LogP4.75
Rot. Bonds3

About 2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-fluoropyridine

2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-fluoropyridine (PubChem CID 58442804) has the molecular formula C16H17ClFNO and a molecular weight of 293.77 g/mol. Its IUPAC name is 2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-fluoropyridine.

Molecular Properties

Compound Name2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-fluoropyridine
PubChem CID58442804
Molecular FormulaC16H17ClFNO
Molecular Weight293.77 g/mol
Exact Mass293.10
IUPAC Name2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-fluoropyridine
SMILESCC(C)(C)c1ccc(OCc2cccc(F)n2)c(Cl)c1
InChIInChI=1S/C16H17ClFNO/c1-16(2,3)11-7-8-14(13(17)9-11)20-10-12-5-4-6-15(18)19-12/h4-9H,10H2,1-3H3
InChIKeyLNDUHRONXVJTTE-UHFFFAOYSA-N
XLogP4.75
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.77
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-fluoropyridine?
The IUPAC name of 2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-fluoropyridine (CID 58442804) is 2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-fluoropyridine.
What is the SMILES notation for 2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-fluoropyridine?
The canonical SMILES for 2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-fluoropyridine is CC(C)(C)c1ccc(OCc2cccc(F)n2)c(Cl)c1.
What is the InChIKey of 2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-fluoropyridine?
The InChIKey is LNDUHRONXVJTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO/c1-16(2,3)11-7-8-14(13(17)9-11)20-10-12-5-4-6-15(18)19-12/h4-9H,10H2,1-3H3.
What are the key properties of 2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-fluoropyridine?
2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-fluoropyridine has a molecular weight of 293.77 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-fluoropyridine is sourced from PubChem (CID 58442804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).