2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)oct-7-ynamide

C11H15F4NOS — CID 59378481

IUPAC2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)oct-7-ynamide
SMILESC#CCCCCC(F)(SCCC(F)(F)F)C(N)=O
InChIInChI=1S/C11H15F4NOS/c1-2-3-4-5-6-10(12,9(16)17)18-8-7-11(13,14)15/h1H,3-8H2,(H2,16,17)
InChIKeyZVFFXBYBWDMCBT-UHFFFAOYSA-N
MW285.31 g/mol
LogP3.02
Rot. Bonds8

About 2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)oct-7-ynamide

2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)oct-7-ynamide (PubChem CID 59378481) has the molecular formula C11H15F4NOS and a molecular weight of 285.31 g/mol. Its IUPAC name is 2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)oct-7-ynamide.

Molecular Properties

Compound Name2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)oct-7-ynamide
PubChem CID59378481
Molecular FormulaC11H15F4NOS
Molecular Weight285.31 g/mol
Exact Mass285.08
IUPAC Name2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)oct-7-ynamide
SMILESC#CCCCCC(F)(SCCC(F)(F)F)C(N)=O
InChIInChI=1S/C11H15F4NOS/c1-2-3-4-5-6-10(12,9(16)17)18-8-7-11(13,14)15/h1H,3-8H2,(H2,16,17)
InChIKeyZVFFXBYBWDMCBT-UHFFFAOYSA-N
XLogP3.02
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)oct-7-ynamide?
The IUPAC name of 2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)oct-7-ynamide (CID 59378481) is 2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)oct-7-ynamide.
What is the SMILES notation for 2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)oct-7-ynamide?
The canonical SMILES for 2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)oct-7-ynamide is C#CCCCCC(F)(SCCC(F)(F)F)C(N)=O.
What is the InChIKey of 2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)oct-7-ynamide?
The InChIKey is ZVFFXBYBWDMCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F4NOS/c1-2-3-4-5-6-10(12,9(16)17)18-8-7-11(13,14)15/h1H,3-8H2,(H2,16,17).
What are the key properties of 2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)oct-7-ynamide?
2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)oct-7-ynamide has a molecular weight of 285.31 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)oct-7-ynamide is sourced from PubChem (CID 59378481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).