1-tert-butyl-4-(1,1-difluoroethyl)piperidine;1-tert-butyl-4,4-difluoropiperidine;methane

C21H42F4N2 — CID 159313833

IUPAC1-tert-butyl-4-(1,1-difluoroethyl)piperidine;1-tert-butyl-4,4-difluoropiperidine;methane
SMILESC.CC(C)(C)N1CCC(F)(F)CC1.CC(F)(F)C1CCN(C(C)(C)C)CC1
InChIInChI=1S/C11H21F2N.C9H17F2N.CH4/c1-10(2,3)14-7-5-9(6-8-14)11(4,12)13;1-8(2,3)12-6-4-9(10,11)5-7-12;/h9H,5-8H2,1-4H3;4-7H2,1-3H3;1H4
InChIKeyLCWORRXGCAHXRD-UHFFFAOYSA-N
MW398.57 g/mol
LogP6.30
Rot. Bonds1

About 1-tert-butyl-4-(1,1-difluoroethyl)piperidine;1-tert-butyl-4,4-difluoropiperidine;methane

1-tert-butyl-4-(1,1-difluoroethyl)piperidine;1-tert-butyl-4,4-difluoropiperidine;methane (PubChem CID 159313833) has the molecular formula C21H42F4N2 and a molecular weight of 398.57 g/mol. Its IUPAC name is 1-tert-butyl-4-(1,1-difluoroethyl)piperidine;1-tert-butyl-4,4-difluoropiperidine;methane.

Molecular Properties

Compound Name1-tert-butyl-4-(1,1-difluoroethyl)piperidine;1-tert-butyl-4,4-difluoropiperidine;methane
PubChem CID159313833
Molecular FormulaC21H42F4N2
Molecular Weight398.57 g/mol
Exact Mass398.33
IUPAC Name1-tert-butyl-4-(1,1-difluoroethyl)piperidine;1-tert-butyl-4,4-difluoropiperidine;methane
SMILESC.CC(C)(C)N1CCC(F)(F)CC1.CC(F)(F)C1CCN(C(C)(C)C)CC1
InChIInChI=1S/C11H21F2N.C9H17F2N.CH4/c1-10(2,3)14-7-5-9(6-8-14)11(4,12)13;1-8(2,3)12-6-4-9(10,11)5-7-12;/h9H,5-8H2,1-4H3;4-7H2,1-3H3;1H4
InChIKeyLCWORRXGCAHXRD-UHFFFAOYSA-N
XLogP6.30
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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CID 135165055
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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(1,1-difluoroethyl)piperidine;1-tert-butyl-4,4-difluoropiperidine;methane?
The IUPAC name of 1-tert-butyl-4-(1,1-difluoroethyl)piperidine;1-tert-butyl-4,4-difluoropiperidine;methane (CID 159313833) is 1-tert-butyl-4-(1,1-difluoroethyl)piperidine;1-tert-butyl-4,4-difluoropiperidine;methane.
What is the SMILES notation for 1-tert-butyl-4-(1,1-difluoroethyl)piperidine;1-tert-butyl-4,4-difluoropiperidine;methane?
The canonical SMILES for 1-tert-butyl-4-(1,1-difluoroethyl)piperidine;1-tert-butyl-4,4-difluoropiperidine;methane is C.CC(C)(C)N1CCC(F)(F)CC1.CC(F)(F)C1CCN(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-4-(1,1-difluoroethyl)piperidine;1-tert-butyl-4,4-difluoropiperidine;methane?
The InChIKey is LCWORRXGCAHXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F2N.C9H17F2N.CH4/c1-10(2,3)14-7-5-9(6-8-14)11(4,12)13;1-8(2,3)12-6-4-9(10,11)5-7-12;/h9H,5-8H2,1-4H3;4-7H2,1-3H3;1H4.
What are the key properties of 1-tert-butyl-4-(1,1-difluoroethyl)piperidine;1-tert-butyl-4,4-difluoropiperidine;methane?
1-tert-butyl-4-(1,1-difluoroethyl)piperidine;1-tert-butyl-4,4-difluoropiperidine;methane has a molecular weight of 398.57 g/mol, XLogP of 6.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(1,1-difluoroethyl)piperidine;1-tert-butyl-4,4-difluoropiperidine;methane is sourced from PubChem (CID 159313833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).