1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine

C13H21F4NO3 — CID 103474758

IUPAC1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine
SMILESNC(COCC(F)(F)C(F)F)C1CCOC2(CCOC2)C1
InChIInChI=1S/C13H21F4NO3/c14-11(15)13(16,17)8-20-6-10(18)9-1-3-21-12(5-9)2-4-19-7-12/h9-11H,1-8,18H2
InChIKeyAEDRJRJJQWCXQQ-UHFFFAOYSA-N
MW315.31 g/mol
LogP1.82
Rot. Bonds6

About 1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine

1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine (PubChem CID 103474758) has the molecular formula C13H21F4NO3 and a molecular weight of 315.31 g/mol. Its IUPAC name is 1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine.

Molecular Properties

Compound Name1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine
PubChem CID103474758
Molecular FormulaC13H21F4NO3
Molecular Weight315.31 g/mol
Exact Mass315.15
IUPAC Name1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine
SMILESNC(COCC(F)(F)C(F)F)C1CCOC2(CCOC2)C1
InChIInChI=1S/C13H21F4NO3/c14-11(15)13(16,17)8-20-6-10(18)9-1-3-21-12(5-9)2-4-19-7-12/h9-11H,1-8,18H2
InChIKeyAEDRJRJJQWCXQQ-UHFFFAOYSA-N
XLogP1.82
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine?
The IUPAC name of 1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine (CID 103474758) is 1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine.
What is the SMILES notation for 1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine?
The canonical SMILES for 1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine is NC(COCC(F)(F)C(F)F)C1CCOC2(CCOC2)C1.
What is the InChIKey of 1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine?
The InChIKey is AEDRJRJJQWCXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F4NO3/c14-11(15)13(16,17)8-20-6-10(18)9-1-3-21-12(5-9)2-4-19-7-12/h9-11H,1-8,18H2.
What are the key properties of 1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine?
1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine has a molecular weight of 315.31 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine is sourced from PubChem (CID 103474758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).