(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl) 3-piperidin-1-ylpropanoate

C14H22F5NO2 — CID 59203963

IUPAC(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl) 3-piperidin-1-ylpropanoate
SMILESCC(C)C(OC(=O)CCN1CCCCC1)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H22F5NO2/c1-10(2)12(13(15,16)14(17,18)19)22-11(21)6-9-20-7-4-3-5-8-20/h10,12H,3-9H2,1-2H3
InChIKeyYPUZCIOCXYSOAW-UHFFFAOYSA-N
MW331.33 g/mol
LogP3.63
Rot. Bonds6

About (1,1,1,2,2-pentafluoro-4-methylpentan-3-yl) 3-piperidin-1-ylpropanoate

(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl) 3-piperidin-1-ylpropanoate (PubChem CID 59203963) has the molecular formula C14H22F5NO2 and a molecular weight of 331.33 g/mol. Its IUPAC name is (1,1,1,2,2-pentafluoro-4-methylpentan-3-yl) 3-piperidin-1-ylpropanoate.

Molecular Properties

Compound Name(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl) 3-piperidin-1-ylpropanoate
PubChem CID59203963
Molecular FormulaC14H22F5NO2
Molecular Weight331.33 g/mol
Exact Mass331.16
IUPAC Name(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl) 3-piperidin-1-ylpropanoate
SMILESCC(C)C(OC(=O)CCN1CCCCC1)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H22F5NO2/c1-10(2)12(13(15,16)14(17,18)19)22-11(21)6-9-20-7-4-3-5-8-20/h10,12H,3-9H2,1-2H3
InChIKeyYPUZCIOCXYSOAW-UHFFFAOYSA-N
XLogP3.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,1,1,2,2-pentafluoro-4-methylpentan-3-yl) 3-piperidin-1-ylpropanoate?
The IUPAC name of (1,1,1,2,2-pentafluoro-4-methylpentan-3-yl) 3-piperidin-1-ylpropanoate (CID 59203963) is (1,1,1,2,2-pentafluoro-4-methylpentan-3-yl) 3-piperidin-1-ylpropanoate.
What is the SMILES notation for (1,1,1,2,2-pentafluoro-4-methylpentan-3-yl) 3-piperidin-1-ylpropanoate?
The canonical SMILES for (1,1,1,2,2-pentafluoro-4-methylpentan-3-yl) 3-piperidin-1-ylpropanoate is CC(C)C(OC(=O)CCN1CCCCC1)C(F)(F)C(F)(F)F.
What is the InChIKey of (1,1,1,2,2-pentafluoro-4-methylpentan-3-yl) 3-piperidin-1-ylpropanoate?
The InChIKey is YPUZCIOCXYSOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F5NO2/c1-10(2)12(13(15,16)14(17,18)19)22-11(21)6-9-20-7-4-3-5-8-20/h10,12H,3-9H2,1-2H3.
What are the key properties of (1,1,1,2,2-pentafluoro-4-methylpentan-3-yl) 3-piperidin-1-ylpropanoate?
(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl) 3-piperidin-1-ylpropanoate has a molecular weight of 331.33 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1,2,2-pentafluoro-4-methylpentan-3-yl) 3-piperidin-1-ylpropanoate is sourced from PubChem (CID 59203963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).