2-(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctylsulfanyl)ethanamine

C10H12F11NS — CID 87104515

IUPAC2-(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctylsulfanyl)ethanamine
SMILESNCCSCCC(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H12F11NS/c11-6(12,1-3-23-4-2-22)5-7(13,14)8(15,16)9(17,18)10(19,20)21/h1-5,22H2
InChIKeyIOOIDUMIDMHHDW-UHFFFAOYSA-N
MW387.26 g/mol
LogP4.56
Rot. Bonds9

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

2-(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctylsulfanyl)ethanamine (PubChem CID 87104515) has the molecular formula C10H12F11NS and a molecular weight of 387.26 g/mol. Its IUPAC name is 2-(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctylsulfanyl)ethanamine.

Molecular Properties

Compound Name2-(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctylsulfanyl)ethanamine
PubChem CID87104515
Molecular FormulaC10H12F11NS
Molecular Weight387.26 g/mol
Exact Mass387.05
IUPAC Name2-(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctylsulfanyl)ethanamine
SMILESNCCSCCC(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H12F11NS/c11-6(12,1-3-23-4-2-22)5-7(13,14)8(15,16)9(17,18)10(19,20)21/h1-5,22H2
InChIKeyIOOIDUMIDMHHDW-UHFFFAOYSA-N
XLogP4.56
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.26
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctylsulfanyl)ethanamine?
The IUPAC name of 2-(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctylsulfanyl)ethanamine (CID 87104515) is 2-(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctylsulfanyl)ethanamine.
What is the SMILES notation for 2-(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctylsulfanyl)ethanamine?
The canonical SMILES for 2-(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctylsulfanyl)ethanamine is NCCSCCC(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctylsulfanyl)ethanamine?
The InChIKey is IOOIDUMIDMHHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F11NS/c11-6(12,1-3-23-4-2-22)5-7(13,14)8(15,16)9(17,18)10(19,20)21/h1-5,22H2.
What are the key properties of 2-(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctylsulfanyl)ethanamine?
2-(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctylsulfanyl)ethanamine has a molecular weight of 387.26 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctylsulfanyl)ethanamine is sourced from PubChem (CID 87104515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).