bis(2,2-difluoro-1,4-di(propan-2-yl)piperidine);bis(3,3-difluoro-1,4-di(propan-2-yl)piperidine);1,3-di(propan-2-yl)azetidin-3-amine;1,2-di(propan-2-yl)azetidine;1,3-di(propan-2-yl)azetidine;3-methyl-1,3-di(propan-2-yl)azetidine

C81H163F8N9 — CID 165095654

IUPACbis(2,2-difluoro-1,4-di(propan-2-yl)piperidine);bis(3,3-difluoro-1,4-di(propan-2-yl)piperidine);1,3-di(propan-2-yl)azetidin-3-amine;1,2-di(propan-2-yl)azetidine;1,3-di(propan-2-yl)azetidine;3-methyl-1,3-di(propan-2-yl)azetidine
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.CC(C)C1CCN(C(C)C)CC1(F)F.CC(C)C1CCN1C(C)C.CC(C)C1CN(C(C)C)C1.CC(C)N1CC(C)(C(C)C)C1.CC(C)N1CC(N)(C(C)C)C1
InChIInChI=1S/4C11H21F2N.C10H21N.C9H20N2.2C9H19N/c2*1-8(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;1-8(2)10(5)6-11(7-10)9(3)4;1-7(2)9(10)5-11(6-9)8(3)4;1-7(2)9-5-10(6-9)8(3)4;1-7(2)9-5-6-10(9)8(3)4/h4*8-10H,5-7H2,1-4H3;8-9H,6-7H2,1-5H3;7-8H,5-6,10H2,1-4H3;2*7-9H,5-6H2,1-4H3
InChIKeyXLOXSIVUSRDSNA-UHFFFAOYSA-N
MW1415.24 g/mol
LogP20.27
Rot. Bonds16

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

bis(2,2-difluoro-1,4-di(propan-2-yl)piperidine);bis(3,3-difluoro-1,4-di(propan-2-yl)piperidine);1,3-di(propan-2-yl)azetidin-3-amine;1,2-di(propan-2-yl)azetidine;1,3-di(propan-2-yl)azetidine;3-methyl-1,3-di(propan-2-yl)azetidine (PubChem CID 165095654) has the molecular formula C81H163F8N9 and a molecular weight of 1415.24 g/mol. Its IUPAC name is bis(2,2-difluoro-1,4-di(propan-2-yl)piperidine);bis(3,3-difluoro-1,4-di(propan-2-yl)piperidine);1,3-di(propan-2-yl)azetidin-3-amine;1,2-di(propan-2-yl)azetidine;1,3-di(propan-2-yl)azetidine;3-methyl-1,3-di(propan-2-yl)azetidine.

Molecular Properties

Compound Namebis(2,2-difluoro-1,4-di(propan-2-yl)piperidine);bis(3,3-difluoro-1,4-di(propan-2-yl)piperidine);1,3-di(propan-2-yl)azetidin-3-amine;1,2-di(propan-2-yl)azetidine;1,3-di(propan-2-yl)azetidine;3-methyl-1,3-di(propan-2-yl)azetidine
PubChem CID165095654
Molecular FormulaC81H163F8N9
Molecular Weight1415.24 g/mol
Exact Mass1414.29
IUPAC Namebis(2,2-difluoro-1,4-di(propan-2-yl)piperidine);bis(3,3-difluoro-1,4-di(propan-2-yl)piperidine);1,3-di(propan-2-yl)azetidin-3-amine;1,2-di(propan-2-yl)azetidine;1,3-di(propan-2-yl)azetidine;3-methyl-1,3-di(propan-2-yl)azetidine
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.CC(C)C1CCN(C(C)C)CC1(F)F.CC(C)C1CCN1C(C)C.CC(C)C1CN(C(C)C)C1.CC(C)N1CC(C)(C(C)C)C1.CC(C)N1CC(N)(C(C)C)C1
InChIInChI=1S/4C11H21F2N.C10H21N.C9H20N2.2C9H19N/c2*1-8(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;1-8(2)10(5)6-11(7-10)9(3)4;1-7(2)9(10)5-11(6-9)8(3)4;1-7(2)9-5-10(6-9)8(3)4;1-7(2)9-5-6-10(9)8(3)4/h4*8-10H,5-7H2,1-4H3;8-9H,6-7H2,1-5H3;7-8H,5-6,10H2,1-4H3;2*7-9H,5-6H2,1-4H3
InChIKeyXLOXSIVUSRDSNA-UHFFFAOYSA-N
XLogP20.27
TPSA51.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001415.24
LogP ≤ 520.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze bis(2,2-difluoro-1,4-di(propan-2-yl)piperidine);bis(3,3-difluoro-1,4-di(propan-2-yl)piperidine);1,3-di(propan-2-yl)azetidin-3-amine;1,2-di(propan-2-yl)azetidine;1,3-di(propan-2-yl)azetidine;3-methyl-1,3-di(propan-2-yl)azetidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(2,2-difluoro-1,4-di(propan-2-yl)piperidine);bis(3,3-difluoro-1,4-di(propan-2-yl)piperidine);1,3-di(propan-2-yl)azetidin-3-amine;1,2-di(propan-2-yl)azetidine;1,3-di(propan-2-yl)azetidine;3-methyl-1,3-di(propan-2-yl)azetidine?
The IUPAC name of bis(2,2-difluoro-1,4-di(propan-2-yl)piperidine);bis(3,3-difluoro-1,4-di(propan-2-yl)piperidine);1,3-di(propan-2-yl)azetidin-3-amine;1,2-di(propan-2-yl)azetidine;1,3-di(propan-2-yl)azetidine;3-methyl-1,3-di(propan-2-yl)azetidine (CID 165095654) is bis(2,2-difluoro-1,4-di(propan-2-yl)piperidine);bis(3,3-difluoro-1,4-di(propan-2-yl)piperidine);1,3-di(propan-2-yl)azetidin-3-amine;1,2-di(propan-2-yl)azetidine;1,3-di(propan-2-yl)azetidine;3-methyl-1,3-di(propan-2-yl)azetidine.
What is the SMILES notation for bis(2,2-difluoro-1,4-di(propan-2-yl)piperidine);bis(3,3-difluoro-1,4-di(propan-2-yl)piperidine);1,3-di(propan-2-yl)azetidin-3-amine;1,2-di(propan-2-yl)azetidine;1,3-di(propan-2-yl)azetidine;3-methyl-1,3-di(propan-2-yl)azetidine?
The canonical SMILES for bis(2,2-difluoro-1,4-di(propan-2-yl)piperidine);bis(3,3-difluoro-1,4-di(propan-2-yl)piperidine);1,3-di(propan-2-yl)azetidin-3-amine;1,2-di(propan-2-yl)azetidine;1,3-di(propan-2-yl)azetidine;3-methyl-1,3-di(propan-2-yl)azetidine 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.CC(C)C1CCN(C(C)C)CC1(F)F.CC(C)C1CCN1C(C)C.CC(C)C1CN(C(C)C)C1.CC(C)N1CC(C)(C(C)C)C1.CC(C)N1CC(N)(C(C)C)C1.
What is the InChIKey of bis(2,2-difluoro-1,4-di(propan-2-yl)piperidine);bis(3,3-difluoro-1,4-di(propan-2-yl)piperidine);1,3-di(propan-2-yl)azetidin-3-amine;1,2-di(propan-2-yl)azetidine;1,3-di(propan-2-yl)azetidine;3-methyl-1,3-di(propan-2-yl)azetidine?
The InChIKey is XLOXSIVUSRDSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/4C11H21F2N.C10H21N.C9H20N2.2C9H19N/c2*1-8(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;1-8(2)10(5)6-11(7-10)9(3)4;1-7(2)9(10)5-11(6-9)8(3)4;1-7(2)9-5-10(6-9)8(3)4;1-7(2)9-5-6-10(9)8(3)4/h4*8-10H,5-7H2,1-4H3;8-9H,6-7H2,1-5H3;7-8H,5-6,10H2,1-4H3;2*7-9H,5-6H2,1-4H3.
What are the key properties of bis(2,2-difluoro-1,4-di(propan-2-yl)piperidine);bis(3,3-difluoro-1,4-di(propan-2-yl)piperidine);1,3-di(propan-2-yl)azetidin-3-amine;1,2-di(propan-2-yl)azetidine;1,3-di(propan-2-yl)azetidine;3-methyl-1,3-di(propan-2-yl)azetidine?
bis(2,2-difluoro-1,4-di(propan-2-yl)piperidine);bis(3,3-difluoro-1,4-di(propan-2-yl)piperidine);1,3-di(propan-2-yl)azetidin-3-amine;1,2-di(propan-2-yl)azetidine;1,3-di(propan-2-yl)azetidine;3-methyl-1,3-di(propan-2-yl)azetidine has a molecular weight of 1415.24 g/mol, XLogP of 20.27, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-difluoro-1,4-di(propan-2-yl)piperidine);bis(3,3-difluoro-1,4-di(propan-2-yl)piperidine);1,3-di(propan-2-yl)azetidin-3-amine;1,2-di(propan-2-yl)azetidine;1,3-di(propan-2-yl)azetidine;3-methyl-1,3-di(propan-2-yl)azetidine is sourced from PubChem (CID 165095654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).