N-methyl-N-[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethyl]acetamide

C13H14F13NOS — CID 87198670

IUPACN-methyl-N-[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethyl]acetamide
SMILESCC(=O)N(C)C(C)SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H14F13NOS/c1-6(28)27(3)7(2)29-5-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h7H,4-5H2,1-3H3
InChIKeyNYXXLPVSPHJMJD-UHFFFAOYSA-N
MW479.30 g/mol
LogP5.67
Rot. Bonds9

About N-methyl-N-[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethyl]acetamide

N-methyl-N-[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethyl]acetamide (PubChem CID 87198670) has the molecular formula C13H14F13NOS and a molecular weight of 479.30 g/mol. Its IUPAC name is N-methyl-N-[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethyl]acetamide.

Molecular Properties

Compound NameN-methyl-N-[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethyl]acetamide
PubChem CID87198670
Molecular FormulaC13H14F13NOS
Molecular Weight479.30 g/mol
Exact Mass479.06
IUPAC NameN-methyl-N-[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethyl]acetamide
SMILESCC(=O)N(C)C(C)SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H14F13NOS/c1-6(28)27(3)7(2)29-5-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h7H,4-5H2,1-3H3
InChIKeyNYXXLPVSPHJMJD-UHFFFAOYSA-N
XLogP5.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.30
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethyl]acetamide?
The IUPAC name of N-methyl-N-[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethyl]acetamide (CID 87198670) is N-methyl-N-[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethyl]acetamide.
What is the SMILES notation for N-methyl-N-[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethyl]acetamide?
The canonical SMILES for N-methyl-N-[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethyl]acetamide is CC(=O)N(C)C(C)SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-methyl-N-[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethyl]acetamide?
The InChIKey is NYXXLPVSPHJMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F13NOS/c1-6(28)27(3)7(2)29-5-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h7H,4-5H2,1-3H3.
What are the key properties of N-methyl-N-[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethyl]acetamide?
N-methyl-N-[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethyl]acetamide has a molecular weight of 479.30 g/mol, XLogP of 5.67, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethyl]acetamide is sourced from PubChem (CID 87198670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).