2-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-fluorobutan-1-amine

C13H24FNO2 — CID 112566121

IUPAC2-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-fluorobutan-1-amine
SMILESCCC(F)(CN)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C13H24FNO2/c1-2-13(14,10-15)11-3-6-17-12(9-11)4-7-16-8-5-12/h11H,2-10,15H2,1H3
InChIKeyXYZFOZRYSJSRKT-UHFFFAOYSA-N
MW245.34 g/mol
LogP2.04
Rot. Bonds3

About 2-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-fluorobutan-1-amine

2-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-fluorobutan-1-amine (PubChem CID 112566121) has the molecular formula C13H24FNO2 and a molecular weight of 245.34 g/mol. Its IUPAC name is 2-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-fluorobutan-1-amine.

Molecular Properties

Compound Name2-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-fluorobutan-1-amine
PubChem CID112566121
Molecular FormulaC13H24FNO2
Molecular Weight245.34 g/mol
Exact Mass245.18
IUPAC Name2-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-fluorobutan-1-amine
SMILESCCC(F)(CN)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C13H24FNO2/c1-2-13(14,10-15)11-3-6-17-12(9-11)4-7-16-8-5-12/h11H,2-10,15H2,1H3
InChIKeyXYZFOZRYSJSRKT-UHFFFAOYSA-N
XLogP2.04
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-fluorobutan-1-amine?
The IUPAC name of 2-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-fluorobutan-1-amine (CID 112566121) is 2-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-fluorobutan-1-amine.
What is the SMILES notation for 2-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-fluorobutan-1-amine?
The canonical SMILES for 2-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-fluorobutan-1-amine is CCC(F)(CN)C1CCOC2(CCOCC2)C1.
What is the InChIKey of 2-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-fluorobutan-1-amine?
The InChIKey is XYZFOZRYSJSRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24FNO2/c1-2-13(14,10-15)11-3-6-17-12(9-11)4-7-16-8-5-12/h11H,2-10,15H2,1H3.
What are the key properties of 2-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-fluorobutan-1-amine?
2-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-fluorobutan-1-amine has a molecular weight of 245.34 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-fluorobutan-1-amine is sourced from PubChem (CID 112566121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).