2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)ethanamine

C8H6F13NS — CID 87277642

IUPAC2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)ethanamine
SMILESNCCSC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H6F13NS/c9-3(10,5(13,14)7(17,18)19)4(11,12)6(15,16)8(20,21)23-2-1-22/h1-2,22H2
InChIKeyRKVXUSSSQDEUPG-UHFFFAOYSA-N
MW395.18 g/mol
LogP4.37
Rot. Bonds7

About 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)ethanamine

2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)ethanamine (PubChem CID 87277642) has the molecular formula C8H6F13NS and a molecular weight of 395.18 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)ethanamine.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)ethanamine
PubChem CID87277642
Molecular FormulaC8H6F13NS
Molecular Weight395.18 g/mol
Exact Mass395.00
IUPAC Name2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)ethanamine
SMILESNCCSC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H6F13NS/c9-3(10,5(13,14)7(17,18)19)4(11,12)6(15,16)8(20,21)23-2-1-22/h1-2,22H2
InChIKeyRKVXUSSSQDEUPG-UHFFFAOYSA-N
XLogP4.37
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.18
LogP ≤ 54.37
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-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)ethanamine?
The IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)ethanamine (CID 87277642) is 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)ethanamine.
What is the SMILES notation for 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)ethanamine?
The canonical SMILES for 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)ethanamine is NCCSC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)ethanamine?
The InChIKey is RKVXUSSSQDEUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F13NS/c9-3(10,5(13,14)7(17,18)19)4(11,12)6(15,16)8(20,21)23-2-1-22/h1-2,22H2.
What are the key properties of 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)ethanamine?
2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)ethanamine has a molecular weight of 395.18 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)ethanamine is sourced from PubChem (CID 87277642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).