3-fluoro-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclobutan-1-amine

C13H22FNOS — CID 112564148

IUPAC3-fluoro-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclobutan-1-amine
SMILESNC1CC(F)(C2CCOC3(CCSCC3)C2)C1
InChIInChI=1S/C13H22FNOS/c14-13(8-11(15)9-13)10-1-4-16-12(7-10)2-5-17-6-3-12/h10-11H,1-9,15H2
InChIKeyMLAJKKJSJINPEQ-UHFFFAOYSA-N
MW259.39 g/mol
LogP2.51
Rot. Bonds1

About 3-fluoro-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclobutan-1-amine

3-fluoro-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclobutan-1-amine (PubChem CID 112564148) has the molecular formula C13H22FNOS and a molecular weight of 259.39 g/mol. Its IUPAC name is 3-fluoro-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclobutan-1-amine.

Molecular Properties

Compound Name3-fluoro-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclobutan-1-amine
PubChem CID112564148
Molecular FormulaC13H22FNOS
Molecular Weight259.39 g/mol
Exact Mass259.14
IUPAC Name3-fluoro-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclobutan-1-amine
SMILESNC1CC(F)(C2CCOC3(CCSCC3)C2)C1
InChIInChI=1S/C13H22FNOS/c14-13(8-11(15)9-13)10-1-4-16-12(7-10)2-5-17-6-3-12/h10-11H,1-9,15H2
InChIKeyMLAJKKJSJINPEQ-UHFFFAOYSA-N
XLogP2.51
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclobutan-1-amine?
The IUPAC name of 3-fluoro-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclobutan-1-amine (CID 112564148) is 3-fluoro-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclobutan-1-amine.
What is the SMILES notation for 3-fluoro-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclobutan-1-amine?
The canonical SMILES for 3-fluoro-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclobutan-1-amine is NC1CC(F)(C2CCOC3(CCSCC3)C2)C1.
What is the InChIKey of 3-fluoro-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclobutan-1-amine?
The InChIKey is MLAJKKJSJINPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FNOS/c14-13(8-11(15)9-13)10-1-4-16-12(7-10)2-5-17-6-3-12/h10-11H,1-9,15H2.
What are the key properties of 3-fluoro-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclobutan-1-amine?
3-fluoro-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclobutan-1-amine has a molecular weight of 259.39 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclobutan-1-amine is sourced from PubChem (CID 112564148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).