tert-butyl 6-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxylate

C18H16FNO2 — CID 57298260

IUPACtert-butyl 6-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(C#Cc2cccc(F)c2)nc1
InChIInChI=1S/C18H16FNO2/c1-18(2,3)22-17(21)14-8-10-16(20-12-14)9-7-13-5-4-6-15(19)11-13/h4-6,8,10-12H,1-3H3
InChIKeyFAJFHFNHZWPFBE-UHFFFAOYSA-N
MW297.33 g/mol
LogP3.58
Rot. Bonds1

About tert-butyl 6-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxylate

tert-butyl 6-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxylate (PubChem CID 57298260) has the molecular formula C18H16FNO2 and a molecular weight of 297.33 g/mol. Its IUPAC name is tert-butyl 6-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxylate
PubChem CID57298260
Molecular FormulaC18H16FNO2
Molecular Weight297.33 g/mol
Exact Mass297.12
IUPAC Nametert-butyl 6-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(C#Cc2cccc(F)c2)nc1
InChIInChI=1S/C18H16FNO2/c1-18(2,3)22-17(21)14-8-10-16(20-12-14)9-7-13-5-4-6-15(19)11-13/h4-6,8,10-12H,1-3H3
InChIKeyFAJFHFNHZWPFBE-UHFFFAOYSA-N
XLogP3.58
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 6-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxylate (CID 57298260) is tert-butyl 6-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 6-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxylate is CC(C)(C)OC(=O)c1ccc(C#Cc2cccc(F)c2)nc1.
What is the InChIKey of tert-butyl 6-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxylate?
The InChIKey is FAJFHFNHZWPFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO2/c1-18(2,3)22-17(21)14-8-10-16(20-12-14)9-7-13-5-4-6-15(19)11-13/h4-6,8,10-12H,1-3H3.
What are the key properties of tert-butyl 6-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxylate?
tert-butyl 6-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxylate has a molecular weight of 297.33 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxylate is sourced from PubChem (CID 57298260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).