(4,4,5,5,6,6,6-heptafluoro-2-methylhexan-3-yl) 3-piperidin-1-ylpropanoate

C15H22F7NO2 — CID 59204087

IUPAC(4,4,5,5,6,6,6-heptafluoro-2-methylhexan-3-yl) 3-piperidin-1-ylpropanoate
SMILESCC(C)C(OC(=O)CCN1CCCCC1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H22F7NO2/c1-10(2)12(13(16,17)14(18,19)15(20,21)22)25-11(24)6-9-23-7-4-3-5-8-23/h10,12H,3-9H2,1-2H3
InChIKeyYZGAJDGGIDXYLB-UHFFFAOYSA-N
MW381.33 g/mol
LogP4.26
Rot. Bonds7

About (4,4,5,5,6,6,6-heptafluoro-2-methylhexan-3-yl) 3-piperidin-1-ylpropanoate

(4,4,5,5,6,6,6-heptafluoro-2-methylhexan-3-yl) 3-piperidin-1-ylpropanoate (PubChem CID 59204087) has the molecular formula C15H22F7NO2 and a molecular weight of 381.33 g/mol. Its IUPAC name is (4,4,5,5,6,6,6-heptafluoro-2-methylhexan-3-yl) 3-piperidin-1-ylpropanoate.

Molecular Properties

Compound Name(4,4,5,5,6,6,6-heptafluoro-2-methylhexan-3-yl) 3-piperidin-1-ylpropanoate
PubChem CID59204087
Molecular FormulaC15H22F7NO2
Molecular Weight381.33 g/mol
Exact Mass381.15
IUPAC Name(4,4,5,5,6,6,6-heptafluoro-2-methylhexan-3-yl) 3-piperidin-1-ylpropanoate
SMILESCC(C)C(OC(=O)CCN1CCCCC1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H22F7NO2/c1-10(2)12(13(16,17)14(18,19)15(20,21)22)25-11(24)6-9-23-7-4-3-5-8-23/h10,12H,3-9H2,1-2H3
InChIKeyYZGAJDGGIDXYLB-UHFFFAOYSA-N
XLogP4.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.33
LogP ≤ 54.26
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 (4,4,5,5,6,6,6-heptafluoro-2-methylhexan-3-yl) 3-piperidin-1-ylpropanoate?
The IUPAC name of (4,4,5,5,6,6,6-heptafluoro-2-methylhexan-3-yl) 3-piperidin-1-ylpropanoate (CID 59204087) is (4,4,5,5,6,6,6-heptafluoro-2-methylhexan-3-yl) 3-piperidin-1-ylpropanoate.
What is the SMILES notation for (4,4,5,5,6,6,6-heptafluoro-2-methylhexan-3-yl) 3-piperidin-1-ylpropanoate?
The canonical SMILES for (4,4,5,5,6,6,6-heptafluoro-2-methylhexan-3-yl) 3-piperidin-1-ylpropanoate is CC(C)C(OC(=O)CCN1CCCCC1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (4,4,5,5,6,6,6-heptafluoro-2-methylhexan-3-yl) 3-piperidin-1-ylpropanoate?
The InChIKey is YZGAJDGGIDXYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F7NO2/c1-10(2)12(13(16,17)14(18,19)15(20,21)22)25-11(24)6-9-23-7-4-3-5-8-23/h10,12H,3-9H2,1-2H3.
What are the key properties of (4,4,5,5,6,6,6-heptafluoro-2-methylhexan-3-yl) 3-piperidin-1-ylpropanoate?
(4,4,5,5,6,6,6-heptafluoro-2-methylhexan-3-yl) 3-piperidin-1-ylpropanoate has a molecular weight of 381.33 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,5,5,6,6,6-heptafluoro-2-methylhexan-3-yl) 3-piperidin-1-ylpropanoate is sourced from PubChem (CID 59204087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).