3,3-difluoro-5-propan-2-ylpiperidine;ethane;4-methyl-1-propan-2-ylpiperidine

C21H46F2N2 — CID 170599459

IUPAC3,3-difluoro-5-propan-2-ylpiperidine;ethane;4-methyl-1-propan-2-ylpiperidine
SMILESCC.CC.CC(C)C1CNCC(F)(F)C1.CC1CCN(C(C)C)CC1
InChIInChI=1S/C9H19N.C8H15F2N.2C2H6/c1-8(2)10-6-4-9(3)5-7-10;1-6(2)7-3-8(9,10)5-11-4-7;2*1-2/h8-9H,4-7H2,1-3H3;6-7,11H,3-5H2,1-2H3;2*1-2H3
InChIKeyKJFSPVLXQJNXQW-UHFFFAOYSA-N
MW364.61 g/mol
LogP6.07
Rot. Bonds2

About 3,3-difluoro-5-propan-2-ylpiperidine;ethane;4-methyl-1-propan-2-ylpiperidine

3,3-difluoro-5-propan-2-ylpiperidine;ethane;4-methyl-1-propan-2-ylpiperidine (PubChem CID 170599459) has the molecular formula C21H46F2N2 and a molecular weight of 364.61 g/mol. Its IUPAC name is 3,3-difluoro-5-propan-2-ylpiperidine;ethane;4-methyl-1-propan-2-ylpiperidine.

Molecular Properties

Compound Name3,3-difluoro-5-propan-2-ylpiperidine;ethane;4-methyl-1-propan-2-ylpiperidine
PubChem CID170599459
Molecular FormulaC21H46F2N2
Molecular Weight364.61 g/mol
Exact Mass364.36
IUPAC Name3,3-difluoro-5-propan-2-ylpiperidine;ethane;4-methyl-1-propan-2-ylpiperidine
SMILESCC.CC.CC(C)C1CNCC(F)(F)C1.CC1CCN(C(C)C)CC1
InChIInChI=1S/C9H19N.C8H15F2N.2C2H6/c1-8(2)10-6-4-9(3)5-7-10;1-6(2)7-3-8(9,10)5-11-4-7;2*1-2/h8-9H,4-7H2,1-3H3;6-7,11H,3-5H2,1-2H3;2*1-2H3
InChIKeyKJFSPVLXQJNXQW-UHFFFAOYSA-N
XLogP6.07
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.61
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-5-propan-2-ylpiperidine;ethane;4-methyl-1-propan-2-ylpiperidine?
The IUPAC name of 3,3-difluoro-5-propan-2-ylpiperidine;ethane;4-methyl-1-propan-2-ylpiperidine (CID 170599459) is 3,3-difluoro-5-propan-2-ylpiperidine;ethane;4-methyl-1-propan-2-ylpiperidine.
What is the SMILES notation for 3,3-difluoro-5-propan-2-ylpiperidine;ethane;4-methyl-1-propan-2-ylpiperidine?
The canonical SMILES for 3,3-difluoro-5-propan-2-ylpiperidine;ethane;4-methyl-1-propan-2-ylpiperidine is CC.CC.CC(C)C1CNCC(F)(F)C1.CC1CCN(C(C)C)CC1.
What is the InChIKey of 3,3-difluoro-5-propan-2-ylpiperidine;ethane;4-methyl-1-propan-2-ylpiperidine?
The InChIKey is KJFSPVLXQJNXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N.C8H15F2N.2C2H6/c1-8(2)10-6-4-9(3)5-7-10;1-6(2)7-3-8(9,10)5-11-4-7;2*1-2/h8-9H,4-7H2,1-3H3;6-7,11H,3-5H2,1-2H3;2*1-2H3.
What are the key properties of 3,3-difluoro-5-propan-2-ylpiperidine;ethane;4-methyl-1-propan-2-ylpiperidine?
3,3-difluoro-5-propan-2-ylpiperidine;ethane;4-methyl-1-propan-2-ylpiperidine has a molecular weight of 364.61 g/mol, XLogP of 6.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-5-propan-2-ylpiperidine;ethane;4-methyl-1-propan-2-ylpiperidine is sourced from PubChem (CID 170599459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).