bis(2,2-difluoro-1,4-di(propan-2-yl)piperidine);3,3-difluoro-1,4-di(propan-2-yl)piperidine

C33H63F6N3 — CID 165008759

IUPACbis(2,2-difluoro-1,4-di(propan-2-yl)piperidine);3,3-difluoro-1,4-di(propan-2-yl)piperidine
SMILESCC(C)C1CCN(C(C)C)C(F)(F)C1.CC(C)C1CCN(C(C)C)C(F)(F)C1.CC(C)C1CCN(C(C)C)CC1(F)F
InChIInChI=1S/3C11H21F2N/c1-8(2)10-5-6-14(9(3)4)7-11(10,12)13;2*1-8(2)10-5-6-14(9(3)4)11(12,13)7-10/h3*8-10H,5-7H2,1-4H3
InChIKeyJJFSAYDINRBVNQ-UHFFFAOYSA-N
MW615.88 g/mol
LogP9.72
Rot. Bonds6

About bis(2,2-difluoro-1,4-di(propan-2-yl)piperidine);3,3-difluoro-1,4-di(propan-2-yl)piperidine

bis(2,2-difluoro-1,4-di(propan-2-yl)piperidine);3,3-difluoro-1,4-di(propan-2-yl)piperidine (PubChem CID 165008759) has the molecular formula C33H63F6N3 and a molecular weight of 615.88 g/mol. Its IUPAC name is bis(2,2-difluoro-1,4-di(propan-2-yl)piperidine);3,3-difluoro-1,4-di(propan-2-yl)piperidine.

Molecular Properties

Compound Namebis(2,2-difluoro-1,4-di(propan-2-yl)piperidine);3,3-difluoro-1,4-di(propan-2-yl)piperidine
PubChem CID165008759
Molecular FormulaC33H63F6N3
Molecular Weight615.88 g/mol
Exact Mass615.49
IUPAC Namebis(2,2-difluoro-1,4-di(propan-2-yl)piperidine);3,3-difluoro-1,4-di(propan-2-yl)piperidine
SMILESCC(C)C1CCN(C(C)C)C(F)(F)C1.CC(C)C1CCN(C(C)C)C(F)(F)C1.CC(C)C1CCN(C(C)C)CC1(F)F
InChIInChI=1S/3C11H21F2N/c1-8(2)10-5-6-14(9(3)4)7-11(10,12)13;2*1-8(2)10-5-6-14(9(3)4)11(12,13)7-10/h3*8-10H,5-7H2,1-4H3
InChIKeyJJFSAYDINRBVNQ-UHFFFAOYSA-N
XLogP9.72
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.88
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2,2-difluoro-1,4-di(propan-2-yl)piperidine);3,3-difluoro-1,4-di(propan-2-yl)piperidine?
The IUPAC name of bis(2,2-difluoro-1,4-di(propan-2-yl)piperidine);3,3-difluoro-1,4-di(propan-2-yl)piperidine (CID 165008759) is bis(2,2-difluoro-1,4-di(propan-2-yl)piperidine);3,3-difluoro-1,4-di(propan-2-yl)piperidine.
What is the SMILES notation for bis(2,2-difluoro-1,4-di(propan-2-yl)piperidine);3,3-difluoro-1,4-di(propan-2-yl)piperidine?
The canonical SMILES for bis(2,2-difluoro-1,4-di(propan-2-yl)piperidine);3,3-difluoro-1,4-di(propan-2-yl)piperidine is CC(C)C1CCN(C(C)C)C(F)(F)C1.CC(C)C1CCN(C(C)C)C(F)(F)C1.CC(C)C1CCN(C(C)C)CC1(F)F.
What is the InChIKey of bis(2,2-difluoro-1,4-di(propan-2-yl)piperidine);3,3-difluoro-1,4-di(propan-2-yl)piperidine?
The InChIKey is JJFSAYDINRBVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C11H21F2N/c1-8(2)10-5-6-14(9(3)4)7-11(10,12)13;2*1-8(2)10-5-6-14(9(3)4)11(12,13)7-10/h3*8-10H,5-7H2,1-4H3.
What are the key properties of bis(2,2-difluoro-1,4-di(propan-2-yl)piperidine);3,3-difluoro-1,4-di(propan-2-yl)piperidine?
bis(2,2-difluoro-1,4-di(propan-2-yl)piperidine);3,3-difluoro-1,4-di(propan-2-yl)piperidine has a molecular weight of 615.88 g/mol, XLogP of 9.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-difluoro-1,4-di(propan-2-yl)piperidine);3,3-difluoro-1,4-di(propan-2-yl)piperidine is sourced from PubChem (CID 165008759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).