5,5,6,6,6-pentafluoro-N-methyl-4-[2-[6-(methylamino)-3-(1,1,2,2,2-pentafluoroethyl)hexyl]sulfanylethyl]hexan-1-amine

C18H30F10N2S — CID 54175511

IUPAC5,5,6,6,6-pentafluoro-N-methyl-4-[2-[6-(methylamino)-3-(1,1,2,2,2-pentafluoroethyl)hexyl]sulfanylethyl]hexan-1-amine
SMILESCNCCCC(CCSCCC(CCCNC)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H30F10N2S/c1-29-9-3-5-13(15(19,20)17(23,24)25)7-11-31-12-8-14(6-4-10-30-2)16(21,22)18(26,27)28/h13-14,29-30H,3-12H2,1-2H3
InChIKeyOYBAPHRHLOIADF-UHFFFAOYSA-N
MW496.50 g/mol
LogP6.13
Rot. Bonds16

About 5,5,6,6,6-pentafluoro-N-methyl-4-[2-[6-(methylamino)-3-(1,1,2,2,2-pentafluoroethyl)hexyl]sulfanylethyl]hexan-1-amine

5,5,6,6,6-pentafluoro-N-methyl-4-[2-[6-(methylamino)-3-(1,1,2,2,2-pentafluoroethyl)hexyl]sulfanylethyl]hexan-1-amine (PubChem CID 54175511) has the molecular formula C18H30F10N2S and a molecular weight of 496.50 g/mol. Its IUPAC name is 5,5,6,6,6-pentafluoro-N-methyl-4-[2-[6-(methylamino)-3-(1,1,2,2,2-pentafluoroethyl)hexyl]sulfanylethyl]hexan-1-amine.

Molecular Properties

Compound Name5,5,6,6,6-pentafluoro-N-methyl-4-[2-[6-(methylamino)-3-(1,1,2,2,2-pentafluoroethyl)hexyl]sulfanylethyl]hexan-1-amine
PubChem CID54175511
Molecular FormulaC18H30F10N2S
Molecular Weight496.50 g/mol
Exact Mass496.20
IUPAC Name5,5,6,6,6-pentafluoro-N-methyl-4-[2-[6-(methylamino)-3-(1,1,2,2,2-pentafluoroethyl)hexyl]sulfanylethyl]hexan-1-amine
SMILESCNCCCC(CCSCCC(CCCNC)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H30F10N2S/c1-29-9-3-5-13(15(19,20)17(23,24)25)7-11-31-12-8-14(6-4-10-30-2)16(21,22)18(26,27)28/h13-14,29-30H,3-12H2,1-2H3
InChIKeyOYBAPHRHLOIADF-UHFFFAOYSA-N
XLogP6.13
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.50
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5,5,6,6,6-pentafluoro-N-methyl-4-[2-[6-(methylamino)-3-(1,1,2,2,2-pentafluoroethyl)hexyl]sulfanylethyl]hexan-1-amine?
The IUPAC name of 5,5,6,6,6-pentafluoro-N-methyl-4-[2-[6-(methylamino)-3-(1,1,2,2,2-pentafluoroethyl)hexyl]sulfanylethyl]hexan-1-amine (CID 54175511) is 5,5,6,6,6-pentafluoro-N-methyl-4-[2-[6-(methylamino)-3-(1,1,2,2,2-pentafluoroethyl)hexyl]sulfanylethyl]hexan-1-amine.
What is the SMILES notation for 5,5,6,6,6-pentafluoro-N-methyl-4-[2-[6-(methylamino)-3-(1,1,2,2,2-pentafluoroethyl)hexyl]sulfanylethyl]hexan-1-amine?
The canonical SMILES for 5,5,6,6,6-pentafluoro-N-methyl-4-[2-[6-(methylamino)-3-(1,1,2,2,2-pentafluoroethyl)hexyl]sulfanylethyl]hexan-1-amine is CNCCCC(CCSCCC(CCCNC)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 5,5,6,6,6-pentafluoro-N-methyl-4-[2-[6-(methylamino)-3-(1,1,2,2,2-pentafluoroethyl)hexyl]sulfanylethyl]hexan-1-amine?
The InChIKey is OYBAPHRHLOIADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F10N2S/c1-29-9-3-5-13(15(19,20)17(23,24)25)7-11-31-12-8-14(6-4-10-30-2)16(21,22)18(26,27)28/h13-14,29-30H,3-12H2,1-2H3.
What are the key properties of 5,5,6,6,6-pentafluoro-N-methyl-4-[2-[6-(methylamino)-3-(1,1,2,2,2-pentafluoroethyl)hexyl]sulfanylethyl]hexan-1-amine?
5,5,6,6,6-pentafluoro-N-methyl-4-[2-[6-(methylamino)-3-(1,1,2,2,2-pentafluoroethyl)hexyl]sulfanylethyl]hexan-1-amine has a molecular weight of 496.50 g/mol, XLogP of 6.13, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6,6-pentafluoro-N-methyl-4-[2-[6-(methylamino)-3-(1,1,2,2,2-pentafluoroethyl)hexyl]sulfanylethyl]hexan-1-amine is sourced from PubChem (CID 54175511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).