1-(2,6-dioxaspiro[4.5]decan-9-yl)-4,4,4-trifluoro-N-propylbutan-1-amine

C15H26F3NO2 — CID 79959287

IUPAC1-(2,6-dioxaspiro[4.5]decan-9-yl)-4,4,4-trifluoro-N-propylbutan-1-amine
SMILESCCCNC(CCC(F)(F)F)C1CCOC2(CCOC2)C1
InChIInChI=1S/C15H26F3NO2/c1-2-7-19-13(3-5-15(16,17)18)12-4-8-21-14(10-12)6-9-20-11-14/h12-13,19H,2-11H2,1H3
InChIKeyOWJRPKKXBXJEMZ-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.28
Rot. Bonds6

About 1-(2,6-dioxaspiro[4.5]decan-9-yl)-4,4,4-trifluoro-N-propylbutan-1-amine

1-(2,6-dioxaspiro[4.5]decan-9-yl)-4,4,4-trifluoro-N-propylbutan-1-amine (PubChem CID 79959287) has the molecular formula C15H26F3NO2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-(2,6-dioxaspiro[4.5]decan-9-yl)-4,4,4-trifluoro-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(2,6-dioxaspiro[4.5]decan-9-yl)-4,4,4-trifluoro-N-propylbutan-1-amine
PubChem CID79959287
Molecular FormulaC15H26F3NO2
Molecular Weight309.37 g/mol
Exact Mass309.19
IUPAC Name1-(2,6-dioxaspiro[4.5]decan-9-yl)-4,4,4-trifluoro-N-propylbutan-1-amine
SMILESCCCNC(CCC(F)(F)F)C1CCOC2(CCOC2)C1
InChIInChI=1S/C15H26F3NO2/c1-2-7-19-13(3-5-15(16,17)18)12-4-8-21-14(10-12)6-9-20-11-14/h12-13,19H,2-11H2,1H3
InChIKeyOWJRPKKXBXJEMZ-UHFFFAOYSA-N
XLogP3.28
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dioxaspiro[4.5]decan-9-yl)-4,4,4-trifluoro-N-propylbutan-1-amine?
The IUPAC name of 1-(2,6-dioxaspiro[4.5]decan-9-yl)-4,4,4-trifluoro-N-propylbutan-1-amine (CID 79959287) is 1-(2,6-dioxaspiro[4.5]decan-9-yl)-4,4,4-trifluoro-N-propylbutan-1-amine.
What is the SMILES notation for 1-(2,6-dioxaspiro[4.5]decan-9-yl)-4,4,4-trifluoro-N-propylbutan-1-amine?
The canonical SMILES for 1-(2,6-dioxaspiro[4.5]decan-9-yl)-4,4,4-trifluoro-N-propylbutan-1-amine is CCCNC(CCC(F)(F)F)C1CCOC2(CCOC2)C1.
What is the InChIKey of 1-(2,6-dioxaspiro[4.5]decan-9-yl)-4,4,4-trifluoro-N-propylbutan-1-amine?
The InChIKey is OWJRPKKXBXJEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F3NO2/c1-2-7-19-13(3-5-15(16,17)18)12-4-8-21-14(10-12)6-9-20-11-14/h12-13,19H,2-11H2,1H3.
What are the key properties of 1-(2,6-dioxaspiro[4.5]decan-9-yl)-4,4,4-trifluoro-N-propylbutan-1-amine?
1-(2,6-dioxaspiro[4.5]decan-9-yl)-4,4,4-trifluoro-N-propylbutan-1-amine has a molecular weight of 309.37 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dioxaspiro[4.5]decan-9-yl)-4,4,4-trifluoro-N-propylbutan-1-amine is sourced from PubChem (CID 79959287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).