tert-butyl 3-(3,4-dichlorophenyl)-3-fluoropiperidine-1-carboxylate

C16H20Cl2FNO2 — CID 166143867

IUPACtert-butyl 3-(3,4-dichlorophenyl)-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(F)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C16H20Cl2FNO2/c1-15(2,3)22-14(21)20-8-4-7-16(19,10-20)11-5-6-12(17)13(18)9-11/h5-6,9H,4,7-8,10H2,1-3H3
InChIKeyNPKWDGDJBVVTRT-UHFFFAOYSA-N
MW348.25 g/mol
LogP5.19
Rot. Bonds1

About tert-butyl 3-(3,4-dichlorophenyl)-3-fluoropiperidine-1-carboxylate

tert-butyl 3-(3,4-dichlorophenyl)-3-fluoropiperidine-1-carboxylate (PubChem CID 166143867) has the molecular formula C16H20Cl2FNO2 and a molecular weight of 348.25 g/mol. Its IUPAC name is tert-butyl 3-(3,4-dichlorophenyl)-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3,4-dichlorophenyl)-3-fluoropiperidine-1-carboxylate
PubChem CID166143867
Molecular FormulaC16H20Cl2FNO2
Molecular Weight348.25 g/mol
Exact Mass347.09
IUPAC Nametert-butyl 3-(3,4-dichlorophenyl)-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(F)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C16H20Cl2FNO2/c1-15(2,3)22-14(21)20-8-4-7-16(19,10-20)11-5-6-12(17)13(18)9-11/h5-6,9H,4,7-8,10H2,1-3H3
InChIKeyNPKWDGDJBVVTRT-UHFFFAOYSA-N
XLogP5.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.25
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,4-dichlorophenyl)-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3,4-dichlorophenyl)-3-fluoropiperidine-1-carboxylate (CID 166143867) is tert-butyl 3-(3,4-dichlorophenyl)-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3,4-dichlorophenyl)-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3,4-dichlorophenyl)-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(F)(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of tert-butyl 3-(3,4-dichlorophenyl)-3-fluoropiperidine-1-carboxylate?
The InChIKey is NPKWDGDJBVVTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2FNO2/c1-15(2,3)22-14(21)20-8-4-7-16(19,10-20)11-5-6-12(17)13(18)9-11/h5-6,9H,4,7-8,10H2,1-3H3.
What are the key properties of tert-butyl 3-(3,4-dichlorophenyl)-3-fluoropiperidine-1-carboxylate?
tert-butyl 3-(3,4-dichlorophenyl)-3-fluoropiperidine-1-carboxylate has a molecular weight of 348.25 g/mol, XLogP of 5.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,4-dichlorophenyl)-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 166143867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).