4-tert-butyl-1-(2,2-difluoroethyl)piperidine;4-tert-butyl-1-(2,2-difluoropropyl)piperidine;3-tert-butyl-1-ethylazetidine;4-tert-butyl-1-methylpiperidine

C42H84F4N4 — CID 158920826

IUPAC4-tert-butyl-1-(2,2-difluoroethyl)piperidine;4-tert-butyl-1-(2,2-difluoropropyl)piperidine;3-tert-butyl-1-ethylazetidine;4-tert-butyl-1-methylpiperidine
SMILESCC(C)(C)C1CCN(CC(F)F)CC1.CC(F)(F)CN1CCC(C(C)(C)C)CC1.CCN1CC(C(C)(C)C)C1.CN1CCC(C(C)(C)C)CC1
InChIInChI=1S/C12H23F2N.C11H21F2N.C10H21N.C9H19N/c1-11(2,3)10-5-7-15(8-6-10)9-12(4,13)14;1-11(2,3)9-4-6-14(7-5-9)8-10(12)13;1-10(2,3)9-5-7-11(4)8-6-9;1-5-10-6-8(7-10)9(2,3)4/h10H,5-9H2,1-4H3;9-10H,4-8H2,1-3H3;9H,5-8H2,1-4H3;8H,5-7H2,1-4H3
InChIKeyJHUSKRUWKQZHMX-UHFFFAOYSA-N
MW721.15 g/mol
LogP10.77
Rot. Bonds5

About 4-tert-butyl-1-(2,2-difluoroethyl)piperidine;4-tert-butyl-1-(2,2-difluoropropyl)piperidine;3-tert-butyl-1-ethylazetidine;4-tert-butyl-1-methylpiperidine

4-tert-butyl-1-(2,2-difluoroethyl)piperidine;4-tert-butyl-1-(2,2-difluoropropyl)piperidine;3-tert-butyl-1-ethylazetidine;4-tert-butyl-1-methylpiperidine (PubChem CID 158920826) has the molecular formula C42H84F4N4 and a molecular weight of 721.15 g/mol. Its IUPAC name is 4-tert-butyl-1-(2,2-difluoroethyl)piperidine;4-tert-butyl-1-(2,2-difluoropropyl)piperidine;3-tert-butyl-1-ethylazetidine;4-tert-butyl-1-methylpiperidine.

Molecular Properties

Compound Name4-tert-butyl-1-(2,2-difluoroethyl)piperidine;4-tert-butyl-1-(2,2-difluoropropyl)piperidine;3-tert-butyl-1-ethylazetidine;4-tert-butyl-1-methylpiperidine
PubChem CID158920826
Molecular FormulaC42H84F4N4
Molecular Weight721.15 g/mol
Exact Mass720.66
IUPAC Name4-tert-butyl-1-(2,2-difluoroethyl)piperidine;4-tert-butyl-1-(2,2-difluoropropyl)piperidine;3-tert-butyl-1-ethylazetidine;4-tert-butyl-1-methylpiperidine
SMILESCC(C)(C)C1CCN(CC(F)F)CC1.CC(F)(F)CN1CCC(C(C)(C)C)CC1.CCN1CC(C(C)(C)C)C1.CN1CCC(C(C)(C)C)CC1
InChIInChI=1S/C12H23F2N.C11H21F2N.C10H21N.C9H19N/c1-11(2,3)10-5-7-15(8-6-10)9-12(4,13)14;1-11(2,3)9-4-6-14(7-5-9)8-10(12)13;1-10(2,3)9-5-7-11(4)8-6-9;1-5-10-6-8(7-10)9(2,3)4/h10H,5-9H2,1-4H3;9-10H,4-8H2,1-3H3;9H,5-8H2,1-4H3;8H,5-7H2,1-4H3
InChIKeyJHUSKRUWKQZHMX-UHFFFAOYSA-N
XLogP10.77
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.15
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(2,2-difluoroethyl)piperidine;4-tert-butyl-1-(2,2-difluoropropyl)piperidine;3-tert-butyl-1-ethylazetidine;4-tert-butyl-1-methylpiperidine?
The IUPAC name of 4-tert-butyl-1-(2,2-difluoroethyl)piperidine;4-tert-butyl-1-(2,2-difluoropropyl)piperidine;3-tert-butyl-1-ethylazetidine;4-tert-butyl-1-methylpiperidine (CID 158920826) is 4-tert-butyl-1-(2,2-difluoroethyl)piperidine;4-tert-butyl-1-(2,2-difluoropropyl)piperidine;3-tert-butyl-1-ethylazetidine;4-tert-butyl-1-methylpiperidine.
What is the SMILES notation for 4-tert-butyl-1-(2,2-difluoroethyl)piperidine;4-tert-butyl-1-(2,2-difluoropropyl)piperidine;3-tert-butyl-1-ethylazetidine;4-tert-butyl-1-methylpiperidine?
The canonical SMILES for 4-tert-butyl-1-(2,2-difluoroethyl)piperidine;4-tert-butyl-1-(2,2-difluoropropyl)piperidine;3-tert-butyl-1-ethylazetidine;4-tert-butyl-1-methylpiperidine is CC(C)(C)C1CCN(CC(F)F)CC1.CC(F)(F)CN1CCC(C(C)(C)C)CC1.CCN1CC(C(C)(C)C)C1.CN1CCC(C(C)(C)C)CC1.
What is the InChIKey of 4-tert-butyl-1-(2,2-difluoroethyl)piperidine;4-tert-butyl-1-(2,2-difluoropropyl)piperidine;3-tert-butyl-1-ethylazetidine;4-tert-butyl-1-methylpiperidine?
The InChIKey is JHUSKRUWKQZHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F2N.C11H21F2N.C10H21N.C9H19N/c1-11(2,3)10-5-7-15(8-6-10)9-12(4,13)14;1-11(2,3)9-4-6-14(7-5-9)8-10(12)13;1-10(2,3)9-5-7-11(4)8-6-9;1-5-10-6-8(7-10)9(2,3)4/h10H,5-9H2,1-4H3;9-10H,4-8H2,1-3H3;9H,5-8H2,1-4H3;8H,5-7H2,1-4H3.
What are the key properties of 4-tert-butyl-1-(2,2-difluoroethyl)piperidine;4-tert-butyl-1-(2,2-difluoropropyl)piperidine;3-tert-butyl-1-ethylazetidine;4-tert-butyl-1-methylpiperidine?
4-tert-butyl-1-(2,2-difluoroethyl)piperidine;4-tert-butyl-1-(2,2-difluoropropyl)piperidine;3-tert-butyl-1-ethylazetidine;4-tert-butyl-1-methylpiperidine has a molecular weight of 721.15 g/mol, XLogP of 10.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(2,2-difluoroethyl)piperidine;4-tert-butyl-1-(2,2-difluoropropyl)piperidine;3-tert-butyl-1-ethylazetidine;4-tert-butyl-1-methylpiperidine is sourced from PubChem (CID 158920826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).