1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3,3,3-trifluoro-N-methylpropan-1-amine

C13H22F3NO2 — CID 79914271

IUPAC1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3,3,3-trifluoro-N-methylpropan-1-amine
SMILESCNC(CC(F)(F)F)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C13H22F3NO2/c1-17-11(9-13(14,15)16)10-2-5-19-12(8-10)3-6-18-7-4-12/h10-11,17H,2-9H2,1H3
InChIKeyAHOBFTXTBRNLLU-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.50
Rot. Bonds3

About 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3,3,3-trifluoro-N-methylpropan-1-amine

1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3,3,3-trifluoro-N-methylpropan-1-amine (PubChem CID 79914271) 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)-3,3,3-trifluoro-N-methylpropan-1-amine.

Molecular Properties

Compound Name1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3,3,3-trifluoro-N-methylpropan-1-amine
PubChem CID79914271
Molecular FormulaC13H22F3NO2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Name1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3,3,3-trifluoro-N-methylpropan-1-amine
SMILESCNC(CC(F)(F)F)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C13H22F3NO2/c1-17-11(9-13(14,15)16)10-2-5-19-12(8-10)3-6-18-7-4-12/h10-11,17H,2-9H2,1H3
InChIKeyAHOBFTXTBRNLLU-UHFFFAOYSA-N
XLogP2.50
TPSA30.49 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 ≤ 52.50
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)-3,3,3-trifluoro-N-methylpropan-1-amine?
The IUPAC name of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3,3,3-trifluoro-N-methylpropan-1-amine (CID 79914271) is 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3,3,3-trifluoro-N-methylpropan-1-amine.
What is the SMILES notation for 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3,3,3-trifluoro-N-methylpropan-1-amine?
The canonical SMILES for 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3,3,3-trifluoro-N-methylpropan-1-amine is CNC(CC(F)(F)F)C1CCOC2(CCOCC2)C1.
What is the InChIKey of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3,3,3-trifluoro-N-methylpropan-1-amine?
The InChIKey is AHOBFTXTBRNLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO2/c1-17-11(9-13(14,15)16)10-2-5-19-12(8-10)3-6-18-7-4-12/h10-11,17H,2-9H2,1H3.
What are the key properties of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3,3,3-trifluoro-N-methylpropan-1-amine?
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3,3,3-trifluoro-N-methylpropan-1-amine has a molecular weight of 281.32 g/mol, XLogP of 2.50, 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)-3,3,3-trifluoro-N-methylpropan-1-amine is sourced from PubChem (CID 79914271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).