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

C13H22F3NO2 — CID 79954615

IUPAC1-(1,9-dioxaspiro[5.5]undecan-4-yl)-4,4,4-trifluorobutan-1-amine
SMILESNC(CCC(F)(F)F)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C13H22F3NO2/c14-13(15,16)3-1-11(17)10-2-6-19-12(9-10)4-7-18-8-5-12/h10-11H,1-9,17H2
InChIKeyGSTOGLDAFCPIGX-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.63
Rot. Bonds3

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

1-(1,9-dioxaspiro[5.5]undecan-4-yl)-4,4,4-trifluorobutan-1-amine (PubChem CID 79954615) has the molecular formula C13H22F3NO2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound Name1-(1,9-dioxaspiro[5.5]undecan-4-yl)-4,4,4-trifluorobutan-1-amine
PubChem CID79954615
Molecular FormulaC13H22F3NO2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Name1-(1,9-dioxaspiro[5.5]undecan-4-yl)-4,4,4-trifluorobutan-1-amine
SMILESNC(CCC(F)(F)F)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C13H22F3NO2/c14-13(15,16)3-1-11(17)10-2-6-19-12(9-10)4-7-18-8-5-12/h10-11H,1-9,17H2
InChIKeyGSTOGLDAFCPIGX-UHFFFAOYSA-N
XLogP2.63
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.63
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)-4,4,4-trifluorobutan-1-amine?
The IUPAC name of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-4,4,4-trifluorobutan-1-amine (CID 79954615) is 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-4,4,4-trifluorobutan-1-amine is NC(CCC(F)(F)F)C1CCOC2(CCOCC2)C1.
What is the InChIKey of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-4,4,4-trifluorobutan-1-amine?
The InChIKey is GSTOGLDAFCPIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO2/c14-13(15,16)3-1-11(17)10-2-6-19-12(9-10)4-7-18-8-5-12/h10-11H,1-9,17H2.
What are the key properties of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-4,4,4-trifluorobutan-1-amine?
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-4,4,4-trifluorobutan-1-amine has a molecular weight of 281.32 g/mol, XLogP of 2.63, 3 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)-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 79954615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).