1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine

C15H26F3NO2 — CID 79952847

IUPAC1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine
SMILESCCNC(CCC(F)(F)F)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C15H26F3NO2/c1-2-19-13(3-5-15(16,17)18)12-4-8-21-14(11-12)6-9-20-10-7-14/h12-13,19H,2-11H2,1H3
InChIKeyGGKCVGNMAZNAOP-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.28
Rot. Bonds5

About 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine

1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine (PubChem CID 79952847) has the molecular formula C15H26F3NO2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound Name1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine
PubChem CID79952847
Molecular FormulaC15H26F3NO2
Molecular Weight309.37 g/mol
Exact Mass309.19
IUPAC Name1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine
SMILESCCNC(CCC(F)(F)F)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C15H26F3NO2/c1-2-19-13(3-5-15(16,17)18)12-4-8-21-14(11-12)6-9-20-10-7-14/h12-13,19H,2-11H2,1H3
InChIKeyGGKCVGNMAZNAOP-UHFFFAOYSA-N
XLogP3.28
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine?
The IUPAC name of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine (CID 79952847) is 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine is CCNC(CCC(F)(F)F)C1CCOC2(CCOCC2)C1.
What is the InChIKey of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine?
The InChIKey is GGKCVGNMAZNAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F3NO2/c1-2-19-13(3-5-15(16,17)18)12-4-8-21-14(11-12)6-9-20-10-7-14/h12-13,19H,2-11H2,1H3.
What are the key properties of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine?
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine has a molecular weight of 309.37 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 79952847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).