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

C43H85F4N3 — CID 161356853

IUPAC4-tert-butyl-1-(2,2-difluoroethyl)piperidine;4-tert-butyl-1-(2,2-difluoropropyl)piperidine;1-tert-butyl-3-ethylcyclobutane;4-tert-butyl-1-methylpiperidine
SMILESCC(C)(C)C1CCN(CC(F)F)CC1.CC(F)(F)CN1CCC(C(C)(C)C)CC1.CCC1CC(C(C)(C)C)C1.CN1CCC(C(C)(C)C)CC1
InChIInChI=1S/C12H23F2N.C11H21F2N.C10H21N.C10H20/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;1-5-8-6-9(7-8)10(2,3)4/h10H,5-9H2,1-4H3;9-10H,4-8H2,1-3H3;9H,5-8H2,1-4H3;8-9H,5-7H2,1-4H3
InChIKeyVOQUOLFJSNDBBO-UHFFFAOYSA-N
MW720.17 g/mol
LogP12.25
Rot. Bonds5

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

4-tert-butyl-1-(2,2-difluoroethyl)piperidine;4-tert-butyl-1-(2,2-difluoropropyl)piperidine;1-tert-butyl-3-ethylcyclobutane;4-tert-butyl-1-methylpiperidine (PubChem CID 161356853) has the molecular formula C43H85F4N3 and a molecular weight of 720.17 g/mol. Its IUPAC name is 4-tert-butyl-1-(2,2-difluoroethyl)piperidine;4-tert-butyl-1-(2,2-difluoropropyl)piperidine;1-tert-butyl-3-ethylcyclobutane;4-tert-butyl-1-methylpiperidine.

Molecular Properties

Compound Name4-tert-butyl-1-(2,2-difluoroethyl)piperidine;4-tert-butyl-1-(2,2-difluoropropyl)piperidine;1-tert-butyl-3-ethylcyclobutane;4-tert-butyl-1-methylpiperidine
PubChem CID161356853
Molecular FormulaC43H85F4N3
Molecular Weight720.17 g/mol
Exact Mass719.67
IUPAC Name4-tert-butyl-1-(2,2-difluoroethyl)piperidine;4-tert-butyl-1-(2,2-difluoropropyl)piperidine;1-tert-butyl-3-ethylcyclobutane;4-tert-butyl-1-methylpiperidine
SMILESCC(C)(C)C1CCN(CC(F)F)CC1.CC(F)(F)CN1CCC(C(C)(C)C)CC1.CCC1CC(C(C)(C)C)C1.CN1CCC(C(C)(C)C)CC1
InChIInChI=1S/C12H23F2N.C11H21F2N.C10H21N.C10H20/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;1-5-8-6-9(7-8)10(2,3)4/h10H,5-9H2,1-4H3;9-10H,4-8H2,1-3H3;9H,5-8H2,1-4H3;8-9H,5-7H2,1-4H3
InChIKeyVOQUOLFJSNDBBO-UHFFFAOYSA-N
XLogP12.25
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.17
LogP ≤ 512.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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;1-tert-butyl-3-ethylcyclobutane;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;1-tert-butyl-3-ethylcyclobutane;4-tert-butyl-1-methylpiperidine (CID 161356853) is 4-tert-butyl-1-(2,2-difluoroethyl)piperidine;4-tert-butyl-1-(2,2-difluoropropyl)piperidine;1-tert-butyl-3-ethylcyclobutane;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;1-tert-butyl-3-ethylcyclobutane;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;1-tert-butyl-3-ethylcyclobutane;4-tert-butyl-1-methylpiperidine is CC(C)(C)C1CCN(CC(F)F)CC1.CC(F)(F)CN1CCC(C(C)(C)C)CC1.CCC1CC(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;1-tert-butyl-3-ethylcyclobutane;4-tert-butyl-1-methylpiperidine?
The InChIKey is VOQUOLFJSNDBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F2N.C11H21F2N.C10H21N.C10H20/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;1-5-8-6-9(7-8)10(2,3)4/h10H,5-9H2,1-4H3;9-10H,4-8H2,1-3H3;9H,5-8H2,1-4H3;8-9H,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;1-tert-butyl-3-ethylcyclobutane;4-tert-butyl-1-methylpiperidine?
4-tert-butyl-1-(2,2-difluoroethyl)piperidine;4-tert-butyl-1-(2,2-difluoropropyl)piperidine;1-tert-butyl-3-ethylcyclobutane;4-tert-butyl-1-methylpiperidine has a molecular weight of 720.17 g/mol, XLogP of 12.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 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;1-tert-butyl-3-ethylcyclobutane;4-tert-butyl-1-methylpiperidine is sourced from PubChem (CID 161356853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).