tert-butyl 4-(4-chloro-3-fluorophenyl)-4-cyanopiperidine-1-carboxylate

C17H20ClFN2O2 — CID 66618032

IUPACtert-butyl 4-(4-chloro-3-fluorophenyl)-4-cyanopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#N)(c2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C17H20ClFN2O2/c1-16(2,3)23-15(22)21-8-6-17(11-20,7-9-21)12-4-5-13(18)14(19)10-12/h4-5,10H,6-9H2,1-3H3
InChIKeyXRYZFNLGHQJWHX-UHFFFAOYSA-N
MW338.81 g/mol
LogP4.27
Rot. Bonds1

About tert-butyl 4-(4-chloro-3-fluorophenyl)-4-cyanopiperidine-1-carboxylate

tert-butyl 4-(4-chloro-3-fluorophenyl)-4-cyanopiperidine-1-carboxylate (PubChem CID 66618032) has the molecular formula C17H20ClFN2O2 and a molecular weight of 338.81 g/mol. Its IUPAC name is tert-butyl 4-(4-chloro-3-fluorophenyl)-4-cyanopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-chloro-3-fluorophenyl)-4-cyanopiperidine-1-carboxylate
PubChem CID66618032
Molecular FormulaC17H20ClFN2O2
Molecular Weight338.81 g/mol
Exact Mass338.12
IUPAC Nametert-butyl 4-(4-chloro-3-fluorophenyl)-4-cyanopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#N)(c2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C17H20ClFN2O2/c1-16(2,3)23-15(22)21-8-6-17(11-20,7-9-21)12-4-5-13(18)14(19)10-12/h4-5,10H,6-9H2,1-3H3
InChIKeyXRYZFNLGHQJWHX-UHFFFAOYSA-N
XLogP4.27
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.81
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chloro-3-fluorophenyl)-4-cyanopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-chloro-3-fluorophenyl)-4-cyanopiperidine-1-carboxylate (CID 66618032) is tert-butyl 4-(4-chloro-3-fluorophenyl)-4-cyanopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-chloro-3-fluorophenyl)-4-cyanopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-chloro-3-fluorophenyl)-4-cyanopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C#N)(c2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of tert-butyl 4-(4-chloro-3-fluorophenyl)-4-cyanopiperidine-1-carboxylate?
The InChIKey is XRYZFNLGHQJWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2O2/c1-16(2,3)23-15(22)21-8-6-17(11-20,7-9-21)12-4-5-13(18)14(19)10-12/h4-5,10H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-(4-chloro-3-fluorophenyl)-4-cyanopiperidine-1-carboxylate?
tert-butyl 4-(4-chloro-3-fluorophenyl)-4-cyanopiperidine-1-carboxylate has a molecular weight of 338.81 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-chloro-3-fluorophenyl)-4-cyanopiperidine-1-carboxylate is sourced from PubChem (CID 66618032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).