3-(2,2-difluoroethoxy)-N-ethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-amine

C15H27F2NO2S — CID 103149776

IUPAC3-(2,2-difluoroethoxy)-N-ethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-amine
SMILESCCNC(CCOCC(F)F)C1CCOC2(CCSC2)C1
InChIInChI=1S/C15H27F2NO2S/c1-2-18-13(4-6-19-10-14(16)17)12-3-7-20-15(9-12)5-8-21-11-15/h12-14,18H,2-11H2,1H3
InChIKeyXYSACKCVBCBIBK-UHFFFAOYSA-N
MW323.45 g/mol
LogP2.94
Rot. Bonds8

About 3-(2,2-difluoroethoxy)-N-ethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-amine

3-(2,2-difluoroethoxy)-N-ethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-amine (PubChem CID 103149776) has the molecular formula C15H27F2NO2S and a molecular weight of 323.45 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-N-ethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-amine.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-N-ethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-amine
PubChem CID103149776
Molecular FormulaC15H27F2NO2S
Molecular Weight323.45 g/mol
Exact Mass323.17
IUPAC Name3-(2,2-difluoroethoxy)-N-ethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-amine
SMILESCCNC(CCOCC(F)F)C1CCOC2(CCSC2)C1
InChIInChI=1S/C15H27F2NO2S/c1-2-18-13(4-6-19-10-14(16)17)12-3-7-20-15(9-12)5-8-21-11-15/h12-14,18H,2-11H2,1H3
InChIKeyXYSACKCVBCBIBK-UHFFFAOYSA-N
XLogP2.94
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.45
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-N-ethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-amine?
The IUPAC name of 3-(2,2-difluoroethoxy)-N-ethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-amine (CID 103149776) is 3-(2,2-difluoroethoxy)-N-ethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-amine.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-N-ethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-amine?
The canonical SMILES for 3-(2,2-difluoroethoxy)-N-ethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-amine is CCNC(CCOCC(F)F)C1CCOC2(CCSC2)C1.
What is the InChIKey of 3-(2,2-difluoroethoxy)-N-ethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-amine?
The InChIKey is XYSACKCVBCBIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F2NO2S/c1-2-18-13(4-6-19-10-14(16)17)12-3-7-20-15(9-12)5-8-21-11-15/h12-14,18H,2-11H2,1H3.
What are the key properties of 3-(2,2-difluoroethoxy)-N-ethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-amine?
3-(2,2-difluoroethoxy)-N-ethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-amine has a molecular weight of 323.45 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-N-ethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-amine is sourced from PubChem (CID 103149776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).