2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)ethanamine

C10H10F13NOS — CID 87198528

IUPAC2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)ethanamine
SMILESNCCS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H10F13NOS/c11-5(12,1-3-26(25)4-2-24)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h1-4,24H2
InChIKeyOMVFLXPFWRMHFS-UHFFFAOYSA-N
MW439.24 g/mol
LogP3.82
Rot. Bonds9

About 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)ethanamine

2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)ethanamine (PubChem CID 87198528) has the molecular formula C10H10F13NOS and a molecular weight of 439.24 g/mol. Its IUPAC name is 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)ethanamine.

Molecular Properties

Compound Name2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)ethanamine
PubChem CID87198528
Molecular FormulaC10H10F13NOS
Molecular Weight439.24 g/mol
Exact Mass439.03
IUPAC Name2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)ethanamine
SMILESNCCS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H10F13NOS/c11-5(12,1-3-26(25)4-2-24)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h1-4,24H2
InChIKeyOMVFLXPFWRMHFS-UHFFFAOYSA-N
XLogP3.82
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.24
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)ethanamine?
The IUPAC name of 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)ethanamine (CID 87198528) is 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)ethanamine.
What is the SMILES notation for 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)ethanamine?
The canonical SMILES for 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)ethanamine is NCCS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)ethanamine?
The InChIKey is OMVFLXPFWRMHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F13NOS/c11-5(12,1-3-26(25)4-2-24)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h1-4,24H2.
What are the key properties of 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)ethanamine?
2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)ethanamine has a molecular weight of 439.24 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)ethanamine is sourced from PubChem (CID 87198528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).