2-piperidin-4-ylpropan-2-yl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate

C14H18F9NO2 — CID 170252631

IUPAC2-piperidin-4-ylpropan-2-yl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate
SMILESCC(C)(OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1CCNCC1
InChIInChI=1S/C14H18F9NO2/c1-10(2,8-3-5-24-6-4-8)26-9(25)7-11(15,16)12(17,18)13(19,20)14(21,22)23/h8,24H,3-7H2,1-2H3
InChIKeyIWZOHRSUVZSCHO-UHFFFAOYSA-N
MW403.29 g/mol
LogP4.17
Rot. Bonds6

About 2-piperidin-4-ylpropan-2-yl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate

2-piperidin-4-ylpropan-2-yl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate (PubChem CID 170252631) has the molecular formula C14H18F9NO2 and a molecular weight of 403.29 g/mol. Its IUPAC name is 2-piperidin-4-ylpropan-2-yl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate.

Molecular Properties

Compound Name2-piperidin-4-ylpropan-2-yl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate
PubChem CID170252631
Molecular FormulaC14H18F9NO2
Molecular Weight403.29 g/mol
Exact Mass403.12
IUPAC Name2-piperidin-4-ylpropan-2-yl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate
SMILESCC(C)(OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1CCNCC1
InChIInChI=1S/C14H18F9NO2/c1-10(2,8-3-5-24-6-4-8)26-9(25)7-11(15,16)12(17,18)13(19,20)14(21,22)23/h8,24H,3-7H2,1-2H3
InChIKeyIWZOHRSUVZSCHO-UHFFFAOYSA-N
XLogP4.17
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.29
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-piperidin-4-ylpropan-2-yl 3,3-difluorobutanoate
CID 157326852
2-piperidin-4-ylpropan-2-yl propanoate
CID 155605403
2-piperidin-4-ylpropan-2-yl 2-sulfanylacetate
CID 168757919
2-piperidin-4-ylpropan-2-yl 3-[3-oxo-3-(2-piperidin-4-ylpropan-2-yloxy)propyl]sulfanylpropanoate
CID 155075563
tetrakis(2-piperidin-4-ylpropan-2-yl) cyclobutane-1,2,3,4-tetracarboxylate
CID 155075585
bis(2-piperidin-4-ylpropan-2-yl) 2,2-dimethylpentanedioate
CID 155075566
1-O-tert-butyl 12-O-(2-piperidin-4-ylpropan-2-yl) dodecanedioate
CID 155075819
2-piperidin-4-ylpropan-2-yl 6-bromohexanoate
CID 155605241
2-piperidin-4-ylpropan-2-yl heptanoate
CID 155075502
2-piperidin-4-ylpropan-2-yl (Z)-hex-3-enoate
CID 155075694
2-piperidin-4-ylpropan-2-yl 2-(2,5-dihydroxyphenyl)acetate
CID 155075664
2-piperidin-4-ylpropan-2-yl 2-(2-bromophenyl)acetate
CID 155605208

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-4-ylpropan-2-yl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate?
The IUPAC name of 2-piperidin-4-ylpropan-2-yl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate (CID 170252631) is 2-piperidin-4-ylpropan-2-yl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate.
What is the SMILES notation for 2-piperidin-4-ylpropan-2-yl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate?
The canonical SMILES for 2-piperidin-4-ylpropan-2-yl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate is CC(C)(OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1CCNCC1.
What is the InChIKey of 2-piperidin-4-ylpropan-2-yl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate?
The InChIKey is IWZOHRSUVZSCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F9NO2/c1-10(2,8-3-5-24-6-4-8)26-9(25)7-11(15,16)12(17,18)13(19,20)14(21,22)23/h8,24H,3-7H2,1-2H3.
What are the key properties of 2-piperidin-4-ylpropan-2-yl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate?
2-piperidin-4-ylpropan-2-yl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate has a molecular weight of 403.29 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-4-ylpropan-2-yl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate is sourced from PubChem (CID 170252631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).