tert-butyl 4-fluoro-4-[2-(4-fluorophenyl)ethynyl]piperidine-1-carboxylate

C18H21F2NO2 — CID 10782014

IUPACtert-butyl 4-fluoro-4-[2-(4-fluorophenyl)ethynyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(C#Cc2ccc(F)cc2)CC1
InChIInChI=1S/C18H21F2NO2/c1-17(2,3)23-16(22)21-12-10-18(20,11-13-21)9-8-14-4-6-15(19)7-5-14/h4-7H,10-13H2,1-3H3
InChIKeyPAKFWIQCFDTIOB-UHFFFAOYSA-N
MW321.37 g/mol
LogP3.92
Rot. Bonds

About tert-butyl 4-fluoro-4-[2-(4-fluorophenyl)ethynyl]piperidine-1-carboxylate

tert-butyl 4-fluoro-4-[2-(4-fluorophenyl)ethynyl]piperidine-1-carboxylate (PubChem CID 10782014) has the molecular formula C18H21F2NO2 and a molecular weight of 321.37 g/mol. Its IUPAC name is tert-butyl 4-fluoro-4-[2-(4-fluorophenyl)ethynyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-4-[2-(4-fluorophenyl)ethynyl]piperidine-1-carboxylate
PubChem CID10782014
Molecular FormulaC18H21F2NO2
Molecular Weight321.37 g/mol
Exact Mass321.15
IUPAC Nametert-butyl 4-fluoro-4-[2-(4-fluorophenyl)ethynyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(C#Cc2ccc(F)cc2)CC1
InChIInChI=1S/C18H21F2NO2/c1-17(2,3)23-16(22)21-12-10-18(20,11-13-21)9-8-14-4-6-15(19)7-5-14/h4-7H,10-13H2,1-3H3
InChIKeyPAKFWIQCFDTIOB-UHFFFAOYSA-N
XLogP3.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-fluoro-4-[2-(4-fluorophenyl)ethynyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-fluoro-4-[2-(4-fluorophenyl)ethynyl]piperidine-1-carboxylate (CID 10782014) is tert-butyl 4-fluoro-4-[2-(4-fluorophenyl)ethynyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-fluoro-4-[2-(4-fluorophenyl)ethynyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-fluoro-4-[2-(4-fluorophenyl)ethynyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(C#Cc2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl 4-fluoro-4-[2-(4-fluorophenyl)ethynyl]piperidine-1-carboxylate?
The InChIKey is PAKFWIQCFDTIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2NO2/c1-17(2,3)23-16(22)21-12-10-18(20,11-13-21)9-8-14-4-6-15(19)7-5-14/h4-7H,10-13H2,1-3H3.
What are the key properties of tert-butyl 4-fluoro-4-[2-(4-fluorophenyl)ethynyl]piperidine-1-carboxylate?
tert-butyl 4-fluoro-4-[2-(4-fluorophenyl)ethynyl]piperidine-1-carboxylate has a molecular weight of 321.37 g/mol, XLogP of 3.92, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-4-[2-(4-fluorophenyl)ethynyl]piperidine-1-carboxylate is sourced from PubChem (CID 10782014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).