ethane;1'-prop-1-en-2-yl-2-(1,1,2,2-tetrafluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

C20H31F4NOS — CID 169138502

IUPACethane;1'-prop-1-en-2-yl-2-(1,1,2,2-tetrafluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESC=C(C)N1CCC2(CC1)OCCc1cc(C(F)(F)C(F)F)sc12.CC.CC
InChIInChI=1S/C16H19F4NOS.2C2H6/c1-10(2)21-6-4-15(5-7-21)13-11(3-8-22-15)9-12(23-13)16(19,20)14(17)18;2*1-2/h9,14H,1,3-8H2,2H3;2*1-2H3
InChIKeyORFLWEBPIJJVLE-UHFFFAOYSA-N
MW409.53 g/mol
LogP6.55
Rot. Bonds3

About ethane;1'-prop-1-en-2-yl-2-(1,1,2,2-tetrafluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

ethane;1'-prop-1-en-2-yl-2-(1,1,2,2-tetrafluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 169138502) has the molecular formula C20H31F4NOS and a molecular weight of 409.53 g/mol. Its IUPAC name is ethane;1'-prop-1-en-2-yl-2-(1,1,2,2-tetrafluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Nameethane;1'-prop-1-en-2-yl-2-(1,1,2,2-tetrafluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID169138502
Molecular FormulaC20H31F4NOS
Molecular Weight409.53 g/mol
Exact Mass409.21
IUPAC Nameethane;1'-prop-1-en-2-yl-2-(1,1,2,2-tetrafluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESC=C(C)N1CCC2(CC1)OCCc1cc(C(F)(F)C(F)F)sc12.CC.CC
InChIInChI=1S/C16H19F4NOS.2C2H6/c1-10(2)21-6-4-15(5-7-21)13-11(3-8-22-15)9-12(23-13)16(19,20)14(17)18;2*1-2/h9,14H,1,3-8H2,2H3;2*1-2H3
InChIKeyORFLWEBPIJJVLE-UHFFFAOYSA-N
XLogP6.55
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;1'-prop-1-en-2-yl-2-(1,1,2,2-tetrafluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;1'-prop-1-en-2-yl-2-(1,1,2,2-tetrafluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of ethane;1'-prop-1-en-2-yl-2-(1,1,2,2-tetrafluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (CID 169138502) is ethane;1'-prop-1-en-2-yl-2-(1,1,2,2-tetrafluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].
What is the SMILES notation for ethane;1'-prop-1-en-2-yl-2-(1,1,2,2-tetrafluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for ethane;1'-prop-1-en-2-yl-2-(1,1,2,2-tetrafluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is C=C(C)N1CCC2(CC1)OCCc1cc(C(F)(F)C(F)F)sc12.CC.CC.
What is the InChIKey of ethane;1'-prop-1-en-2-yl-2-(1,1,2,2-tetrafluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is ORFLWEBPIJJVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F4NOS.2C2H6/c1-10(2)21-6-4-15(5-7-21)13-11(3-8-22-15)9-12(23-13)16(19,20)14(17)18;2*1-2/h9,14H,1,3-8H2,2H3;2*1-2H3.
What are the key properties of ethane;1'-prop-1-en-2-yl-2-(1,1,2,2-tetrafluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
ethane;1'-prop-1-en-2-yl-2-(1,1,2,2-tetrafluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 409.53 g/mol, XLogP of 6.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1'-prop-1-en-2-yl-2-(1,1,2,2-tetrafluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 169138502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).