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

C13H22F3NO2 — CID 79954781

IUPAC1-(2,6-dioxaspiro[4.5]decan-9-yl)-4,4,4-trifluoro-N-methylbutan-1-amine
SMILESCNC(CCC(F)(F)F)C1CCOC2(CCOC2)C1
InChIInChI=1S/C13H22F3NO2/c1-17-11(2-4-13(14,15)16)10-3-6-19-12(8-10)5-7-18-9-12/h10-11,17H,2-9H2,1H3
InChIKeyQNURYMAMJOUFSR-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.50
Rot. Bonds4

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

1-(2,6-dioxaspiro[4.5]decan-9-yl)-4,4,4-trifluoro-N-methylbutan-1-amine (PubChem CID 79954781) has the molecular formula C13H22F3NO2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 1-(2,6-dioxaspiro[4.5]decan-9-yl)-4,4,4-trifluoro-N-methylbutan-1-amine.

Molecular Properties

Compound Name1-(2,6-dioxaspiro[4.5]decan-9-yl)-4,4,4-trifluoro-N-methylbutan-1-amine
PubChem CID79954781
Molecular FormulaC13H22F3NO2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Name1-(2,6-dioxaspiro[4.5]decan-9-yl)-4,4,4-trifluoro-N-methylbutan-1-amine
SMILESCNC(CCC(F)(F)F)C1CCOC2(CCOC2)C1
InChIInChI=1S/C13H22F3NO2/c1-17-11(2-4-13(14,15)16)10-3-6-19-12(8-10)5-7-18-9-12/h10-11,17H,2-9H2,1H3
InChIKeyQNURYMAMJOUFSR-UHFFFAOYSA-N
XLogP2.50
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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-(2,6-dioxaspiro[4.5]decan-9-yl)-4,4,4-trifluoro-N-methylbutan-1-amine?
The IUPAC name of 1-(2,6-dioxaspiro[4.5]decan-9-yl)-4,4,4-trifluoro-N-methylbutan-1-amine (CID 79954781) is 1-(2,6-dioxaspiro[4.5]decan-9-yl)-4,4,4-trifluoro-N-methylbutan-1-amine.
What is the SMILES notation for 1-(2,6-dioxaspiro[4.5]decan-9-yl)-4,4,4-trifluoro-N-methylbutan-1-amine?
The canonical SMILES for 1-(2,6-dioxaspiro[4.5]decan-9-yl)-4,4,4-trifluoro-N-methylbutan-1-amine is CNC(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-methylbutan-1-amine?
The InChIKey is QNURYMAMJOUFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO2/c1-17-11(2-4-13(14,15)16)10-3-6-19-12(8-10)5-7-18-9-12/h10-11,17H,2-9H2,1H3.
What are the key properties of 1-(2,6-dioxaspiro[4.5]decan-9-yl)-4,4,4-trifluoro-N-methylbutan-1-amine?
1-(2,6-dioxaspiro[4.5]decan-9-yl)-4,4,4-trifluoro-N-methylbutan-1-amine has a molecular weight of 281.32 g/mol, XLogP of 2.50, 4 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-methylbutan-1-amine is sourced from PubChem (CID 79954781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).