1-(2,2-difluoropropyl)-4-propan-2-ylpiperidine;1-propan-2-yl-4-(trifluoromethoxy)piperidine

C20H37F5N2O — CID 157479783

IUPAC1-(2,2-difluoropropyl)-4-propan-2-ylpiperidine;1-propan-2-yl-4-(trifluoromethoxy)piperidine
SMILESCC(C)C1CCN(CC(C)(F)F)CC1.CC(C)N1CCC(OC(F)(F)F)CC1
InChIInChI=1S/C11H21F2N.C9H16F3NO/c1-9(2)10-4-6-14(7-5-10)8-11(3,12)13;1-7(2)13-5-3-8(4-6-13)14-9(10,11)12/h9-10H,4-8H2,1-3H3;7-8H,3-6H2,1-2H3
InChIKeyBWALFLTUSXJABB-UHFFFAOYSA-N
MW416.52 g/mol
LogP5.41
Rot. Bonds5

About 1-(2,2-difluoropropyl)-4-propan-2-ylpiperidine;1-propan-2-yl-4-(trifluoromethoxy)piperidine

1-(2,2-difluoropropyl)-4-propan-2-ylpiperidine;1-propan-2-yl-4-(trifluoromethoxy)piperidine (PubChem CID 157479783) has the molecular formula C20H37F5N2O and a molecular weight of 416.52 g/mol. Its IUPAC name is 1-(2,2-difluoropropyl)-4-propan-2-ylpiperidine;1-propan-2-yl-4-(trifluoromethoxy)piperidine.

Molecular Properties

Compound Name1-(2,2-difluoropropyl)-4-propan-2-ylpiperidine;1-propan-2-yl-4-(trifluoromethoxy)piperidine
PubChem CID157479783
Molecular FormulaC20H37F5N2O
Molecular Weight416.52 g/mol
Exact Mass416.28
IUPAC Name1-(2,2-difluoropropyl)-4-propan-2-ylpiperidine;1-propan-2-yl-4-(trifluoromethoxy)piperidine
SMILESCC(C)C1CCN(CC(C)(F)F)CC1.CC(C)N1CCC(OC(F)(F)F)CC1
InChIInChI=1S/C11H21F2N.C9H16F3NO/c1-9(2)10-4-6-14(7-5-10)8-11(3,12)13;1-7(2)13-5-3-8(4-6-13)14-9(10,11)12/h9-10H,4-8H2,1-3H3;7-8H,3-6H2,1-2H3
InChIKeyBWALFLTUSXJABB-UHFFFAOYSA-N
XLogP5.41
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoropropyl)-4-propan-2-ylpiperidine;1-propan-2-yl-4-(trifluoromethoxy)piperidine?
The IUPAC name of 1-(2,2-difluoropropyl)-4-propan-2-ylpiperidine;1-propan-2-yl-4-(trifluoromethoxy)piperidine (CID 157479783) is 1-(2,2-difluoropropyl)-4-propan-2-ylpiperidine;1-propan-2-yl-4-(trifluoromethoxy)piperidine.
What is the SMILES notation for 1-(2,2-difluoropropyl)-4-propan-2-ylpiperidine;1-propan-2-yl-4-(trifluoromethoxy)piperidine?
The canonical SMILES for 1-(2,2-difluoropropyl)-4-propan-2-ylpiperidine;1-propan-2-yl-4-(trifluoromethoxy)piperidine is CC(C)C1CCN(CC(C)(F)F)CC1.CC(C)N1CCC(OC(F)(F)F)CC1.
What is the InChIKey of 1-(2,2-difluoropropyl)-4-propan-2-ylpiperidine;1-propan-2-yl-4-(trifluoromethoxy)piperidine?
The InChIKey is BWALFLTUSXJABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F2N.C9H16F3NO/c1-9(2)10-4-6-14(7-5-10)8-11(3,12)13;1-7(2)13-5-3-8(4-6-13)14-9(10,11)12/h9-10H,4-8H2,1-3H3;7-8H,3-6H2,1-2H3.
What are the key properties of 1-(2,2-difluoropropyl)-4-propan-2-ylpiperidine;1-propan-2-yl-4-(trifluoromethoxy)piperidine?
1-(2,2-difluoropropyl)-4-propan-2-ylpiperidine;1-propan-2-yl-4-(trifluoromethoxy)piperidine has a molecular weight of 416.52 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoropropyl)-4-propan-2-ylpiperidine;1-propan-2-yl-4-(trifluoromethoxy)piperidine is sourced from PubChem (CID 157479783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).