4-tert-butyl-1-ethyl-3,3-difluoropiperidine;4-tert-butyl-1-(2-fluoroethyl)piperidine

C22H43F3N2 — CID 160733526

IUPAC4-tert-butyl-1-ethyl-3,3-difluoropiperidine;4-tert-butyl-1-(2-fluoroethyl)piperidine
SMILESCC(C)(C)C1CCN(CCF)CC1.CCN1CCC(C(C)(C)C)C(F)(F)C1
InChIInChI=1S/C11H21F2N.C11H22FN/c1-5-14-7-6-9(10(2,3)4)11(12,13)8-14;1-11(2,3)10-4-7-13(8-5-10)9-6-12/h9H,5-8H2,1-4H3;10H,4-9H2,1-3H3
InChIKeyRUQQHKXMMIBFEI-UHFFFAOYSA-N
MW392.59 g/mol
LogP5.72
Rot. Bonds3

About 4-tert-butyl-1-ethyl-3,3-difluoropiperidine;4-tert-butyl-1-(2-fluoroethyl)piperidine

4-tert-butyl-1-ethyl-3,3-difluoropiperidine;4-tert-butyl-1-(2-fluoroethyl)piperidine (PubChem CID 160733526) has the molecular formula C22H43F3N2 and a molecular weight of 392.59 g/mol. Its IUPAC name is 4-tert-butyl-1-ethyl-3,3-difluoropiperidine;4-tert-butyl-1-(2-fluoroethyl)piperidine.

Molecular Properties

Compound Name4-tert-butyl-1-ethyl-3,3-difluoropiperidine;4-tert-butyl-1-(2-fluoroethyl)piperidine
PubChem CID160733526
Molecular FormulaC22H43F3N2
Molecular Weight392.59 g/mol
Exact Mass392.34
IUPAC Name4-tert-butyl-1-ethyl-3,3-difluoropiperidine;4-tert-butyl-1-(2-fluoroethyl)piperidine
SMILESCC(C)(C)C1CCN(CCF)CC1.CCN1CCC(C(C)(C)C)C(F)(F)C1
InChIInChI=1S/C11H21F2N.C11H22FN/c1-5-14-7-6-9(10(2,3)4)11(12,13)8-14;1-11(2,3)10-4-7-13(8-5-10)9-6-12/h9H,5-8H2,1-4H3;10H,4-9H2,1-3H3
InChIKeyRUQQHKXMMIBFEI-UHFFFAOYSA-N
XLogP5.72
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.59
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-ethyl-3,3-difluoropiperidine;4-tert-butyl-1-(2-fluoroethyl)piperidine?
The IUPAC name of 4-tert-butyl-1-ethyl-3,3-difluoropiperidine;4-tert-butyl-1-(2-fluoroethyl)piperidine (CID 160733526) is 4-tert-butyl-1-ethyl-3,3-difluoropiperidine;4-tert-butyl-1-(2-fluoroethyl)piperidine.
What is the SMILES notation for 4-tert-butyl-1-ethyl-3,3-difluoropiperidine;4-tert-butyl-1-(2-fluoroethyl)piperidine?
The canonical SMILES for 4-tert-butyl-1-ethyl-3,3-difluoropiperidine;4-tert-butyl-1-(2-fluoroethyl)piperidine is CC(C)(C)C1CCN(CCF)CC1.CCN1CCC(C(C)(C)C)C(F)(F)C1.
What is the InChIKey of 4-tert-butyl-1-ethyl-3,3-difluoropiperidine;4-tert-butyl-1-(2-fluoroethyl)piperidine?
The InChIKey is RUQQHKXMMIBFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F2N.C11H22FN/c1-5-14-7-6-9(10(2,3)4)11(12,13)8-14;1-11(2,3)10-4-7-13(8-5-10)9-6-12/h9H,5-8H2,1-4H3;10H,4-9H2,1-3H3.
What are the key properties of 4-tert-butyl-1-ethyl-3,3-difluoropiperidine;4-tert-butyl-1-(2-fluoroethyl)piperidine?
4-tert-butyl-1-ethyl-3,3-difluoropiperidine;4-tert-butyl-1-(2-fluoroethyl)piperidine has a molecular weight of 392.59 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-ethyl-3,3-difluoropiperidine;4-tert-butyl-1-(2-fluoroethyl)piperidine is sourced from PubChem (CID 160733526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).