3-(2,2-difluoroethoxy)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-amine

C14H25F2NO2S — CID 103148989

IUPAC3-(2,2-difluoroethoxy)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-amine
SMILESNC(CCOCC(F)F)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C14H25F2NO2S/c15-13(16)10-18-5-2-12(17)11-1-6-19-14(9-11)3-7-20-8-4-14/h11-13H,1-10,17H2
InChIKeyXYJINMUYYFHUOZ-UHFFFAOYSA-N
MW309.42 g/mol
LogP2.68
Rot. Bonds6

About 3-(2,2-difluoroethoxy)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-amine

3-(2,2-difluoroethoxy)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-amine (PubChem CID 103148989) has the molecular formula C14H25F2NO2S and a molecular weight of 309.42 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-amine.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-amine
PubChem CID103148989
Molecular FormulaC14H25F2NO2S
Molecular Weight309.42 g/mol
Exact Mass309.16
IUPAC Name3-(2,2-difluoroethoxy)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-amine
SMILESNC(CCOCC(F)F)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C14H25F2NO2S/c15-13(16)10-18-5-2-12(17)11-1-6-19-14(9-11)3-7-20-8-4-14/h11-13H,1-10,17H2
InChIKeyXYJINMUYYFHUOZ-UHFFFAOYSA-N
XLogP2.68
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 52.68
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)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-amine?
The IUPAC name of 3-(2,2-difluoroethoxy)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-amine (CID 103148989) is 3-(2,2-difluoroethoxy)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-amine.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-amine?
The canonical SMILES for 3-(2,2-difluoroethoxy)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-amine is NC(CCOCC(F)F)C1CCOC2(CCSCC2)C1.
What is the InChIKey of 3-(2,2-difluoroethoxy)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-amine?
The InChIKey is XYJINMUYYFHUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F2NO2S/c15-13(16)10-18-5-2-12(17)11-1-6-19-14(9-11)3-7-20-8-4-14/h11-13H,1-10,17H2.
What are the key properties of 3-(2,2-difluoroethoxy)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-amine?
3-(2,2-difluoroethoxy)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-amine has a molecular weight of 309.42 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-amine is sourced from PubChem (CID 103148989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).