3,3-difluoro-6-propan-2-yl-6-azabicyclo[3.1.1]heptane;5,5-difluoro-2-propan-2-yl-2-azabicyclo[2.2.1]heptane;6,6-difluoro-3-propan-2-yl-3-azabicyclo[3.1.1]heptane;4,4-difluoro-1-propan-2-ylpiperidine

C35H60F8N4 — CID 158676199

IUPAC3,3-difluoro-6-propan-2-yl-6-azabicyclo[3.1.1]heptane;5,5-difluoro-2-propan-2-yl-2-azabicyclo[2.2.1]heptane;6,6-difluoro-3-propan-2-yl-3-azabicyclo[3.1.1]heptane;4,4-difluoro-1-propan-2-ylpiperidine
SMILESCC(C)N1C2CC1CC(F)(F)C2.CC(C)N1CC2CC(C1)C2(F)F.CC(C)N1CC2CC1CC2(F)F.CC(C)N1CCC(F)(F)CC1
InChIInChI=1S/3C9H15F2N.C8H15F2N/c1-6(2)12-5-7-3-8(12)4-9(7,10)11;1-6(2)12-4-7-3-8(5-12)9(7,10)11;1-6(2)12-7-3-8(12)5-9(10,11)4-7;1-7(2)11-5-3-8(9,10)4-6-11/h3*6-8H,3-5H2,1-2H3;7H,3-6H2,1-2H3
InChIKeyIENZHRFPSRRBJK-UHFFFAOYSA-N
MW688.88 g/mol
LogP8.50
Rot. Bonds4

About 3,3-difluoro-6-propan-2-yl-6-azabicyclo[3.1.1]heptane;5,5-difluoro-2-propan-2-yl-2-azabicyclo[2.2.1]heptane;6,6-difluoro-3-propan-2-yl-3-azabicyclo[3.1.1]heptane;4,4-difluoro-1-propan-2-ylpiperidine

3,3-difluoro-6-propan-2-yl-6-azabicyclo[3.1.1]heptane;5,5-difluoro-2-propan-2-yl-2-azabicyclo[2.2.1]heptane;6,6-difluoro-3-propan-2-yl-3-azabicyclo[3.1.1]heptane;4,4-difluoro-1-propan-2-ylpiperidine (PubChem CID 158676199) has the molecular formula C35H60F8N4 and a molecular weight of 688.88 g/mol. Its IUPAC name is 3,3-difluoro-6-propan-2-yl-6-azabicyclo[3.1.1]heptane;5,5-difluoro-2-propan-2-yl-2-azabicyclo[2.2.1]heptane;6,6-difluoro-3-propan-2-yl-3-azabicyclo[3.1.1]heptane;4,4-difluoro-1-propan-2-ylpiperidine.

Molecular Properties

Compound Name3,3-difluoro-6-propan-2-yl-6-azabicyclo[3.1.1]heptane;5,5-difluoro-2-propan-2-yl-2-azabicyclo[2.2.1]heptane;6,6-difluoro-3-propan-2-yl-3-azabicyclo[3.1.1]heptane;4,4-difluoro-1-propan-2-ylpiperidine
PubChem CID158676199
Molecular FormulaC35H60F8N4
Molecular Weight688.88 g/mol
Exact Mass688.47
IUPAC Name3,3-difluoro-6-propan-2-yl-6-azabicyclo[3.1.1]heptane;5,5-difluoro-2-propan-2-yl-2-azabicyclo[2.2.1]heptane;6,6-difluoro-3-propan-2-yl-3-azabicyclo[3.1.1]heptane;4,4-difluoro-1-propan-2-ylpiperidine
SMILESCC(C)N1C2CC1CC(F)(F)C2.CC(C)N1CC2CC(C1)C2(F)F.CC(C)N1CC2CC1CC2(F)F.CC(C)N1CCC(F)(F)CC1
InChIInChI=1S/3C9H15F2N.C8H15F2N/c1-6(2)12-5-7-3-8(12)4-9(7,10)11;1-6(2)12-4-7-3-8(5-12)9(7,10)11;1-6(2)12-7-3-8(12)5-9(10,11)4-7;1-7(2)11-5-3-8(9,10)4-6-11/h3*6-8H,3-5H2,1-2H3;7H,3-6H2,1-2H3
InChIKeyIENZHRFPSRRBJK-UHFFFAOYSA-N
XLogP8.50
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.88
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,3-difluoro-6-propan-2-yl-6-azabicyclo[3.1.1]heptane;5,5-difluoro-2-propan-2-yl-2-azabicyclo[2.2.1]heptane;6,6-difluoro-3-propan-2-yl-3-azabicyclo[3.1.1]heptane;4,4-difluoro-1-propan-2-ylpiperidine with MolForge

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Related Compounds

3,3-Difluoro-6-propan-2-yl-6-azabicyclo[3.1.1]heptane;5,5-difluoro-2-propan-2-yl-2-azabicyclo[2.2.1]heptane;6,6-difluoro-3-propan-2-yl-3-azabicyclo[3.1.1]heptane;methane
CID 163454860
3,3-Difluoro-6-propan-2-yl-6-azabicyclo[3.1.1]heptane;5,5-difluoro-2-propan-2-yl-2-azabicyclo[2.2.1]heptane;6,6-difluoro-3-propan-2-yl-3-azabicyclo[3.1.1]heptane
CID 163560561
Tris(2-methylpropane);2-propan-2-yl-2-azabicyclo[2.2.1]heptane;2-propan-2-yl-2-azabicyclo[2.2.0]hexane;2-propan-2-yl-2-azabicyclo[2.2.2]octane
CID 161091772

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-6-propan-2-yl-6-azabicyclo[3.1.1]heptane;5,5-difluoro-2-propan-2-yl-2-azabicyclo[2.2.1]heptane;6,6-difluoro-3-propan-2-yl-3-azabicyclo[3.1.1]heptane;4,4-difluoro-1-propan-2-ylpiperidine?
The IUPAC name of 3,3-difluoro-6-propan-2-yl-6-azabicyclo[3.1.1]heptane;5,5-difluoro-2-propan-2-yl-2-azabicyclo[2.2.1]heptane;6,6-difluoro-3-propan-2-yl-3-azabicyclo[3.1.1]heptane;4,4-difluoro-1-propan-2-ylpiperidine (CID 158676199) is 3,3-difluoro-6-propan-2-yl-6-azabicyclo[3.1.1]heptane;5,5-difluoro-2-propan-2-yl-2-azabicyclo[2.2.1]heptane;6,6-difluoro-3-propan-2-yl-3-azabicyclo[3.1.1]heptane;4,4-difluoro-1-propan-2-ylpiperidine.
What is the SMILES notation for 3,3-difluoro-6-propan-2-yl-6-azabicyclo[3.1.1]heptane;5,5-difluoro-2-propan-2-yl-2-azabicyclo[2.2.1]heptane;6,6-difluoro-3-propan-2-yl-3-azabicyclo[3.1.1]heptane;4,4-difluoro-1-propan-2-ylpiperidine?
The canonical SMILES for 3,3-difluoro-6-propan-2-yl-6-azabicyclo[3.1.1]heptane;5,5-difluoro-2-propan-2-yl-2-azabicyclo[2.2.1]heptane;6,6-difluoro-3-propan-2-yl-3-azabicyclo[3.1.1]heptane;4,4-difluoro-1-propan-2-ylpiperidine is CC(C)N1C2CC1CC(F)(F)C2.CC(C)N1CC2CC(C1)C2(F)F.CC(C)N1CC2CC1CC2(F)F.CC(C)N1CCC(F)(F)CC1.
What is the InChIKey of 3,3-difluoro-6-propan-2-yl-6-azabicyclo[3.1.1]heptane;5,5-difluoro-2-propan-2-yl-2-azabicyclo[2.2.1]heptane;6,6-difluoro-3-propan-2-yl-3-azabicyclo[3.1.1]heptane;4,4-difluoro-1-propan-2-ylpiperidine?
The InChIKey is IENZHRFPSRRBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H15F2N.C8H15F2N/c1-6(2)12-5-7-3-8(12)4-9(7,10)11;1-6(2)12-4-7-3-8(5-12)9(7,10)11;1-6(2)12-7-3-8(12)5-9(10,11)4-7;1-7(2)11-5-3-8(9,10)4-6-11/h3*6-8H,3-5H2,1-2H3;7H,3-6H2,1-2H3.
What are the key properties of 3,3-difluoro-6-propan-2-yl-6-azabicyclo[3.1.1]heptane;5,5-difluoro-2-propan-2-yl-2-azabicyclo[2.2.1]heptane;6,6-difluoro-3-propan-2-yl-3-azabicyclo[3.1.1]heptane;4,4-difluoro-1-propan-2-ylpiperidine?
3,3-difluoro-6-propan-2-yl-6-azabicyclo[3.1.1]heptane;5,5-difluoro-2-propan-2-yl-2-azabicyclo[2.2.1]heptane;6,6-difluoro-3-propan-2-yl-3-azabicyclo[3.1.1]heptane;4,4-difluoro-1-propan-2-ylpiperidine has a molecular weight of 688.88 g/mol, XLogP of 8.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-6-propan-2-yl-6-azabicyclo[3.1.1]heptane;5,5-difluoro-2-propan-2-yl-2-azabicyclo[2.2.1]heptane;6,6-difluoro-3-propan-2-yl-3-azabicyclo[3.1.1]heptane;4,4-difluoro-1-propan-2-ylpiperidine is sourced from PubChem (CID 158676199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).