2,2-difluoro-N-[2-[3-(3-hydroxy-3-propylhex-1-ynyl)phenyl]sulfanylethyl]acetamide

C19H25F2NO2S — CID 71229228

IUPAC2,2-difluoro-N-[2-[3-(3-hydroxy-3-propylhex-1-ynyl)phenyl]sulfanylethyl]acetamide
SMILESCCCC(O)(C#Cc1cccc(SCCNC(=O)C(F)F)c1)CCC
InChIInChI=1S/C19H25F2NO2S/c1-3-9-19(24,10-4-2)11-8-15-6-5-7-16(14-15)25-13-12-22-18(23)17(20)21/h5-7,14,17,24H,3-4,9-10,12-13H2,1-2H3,(H,22,23)
InChIKeyJEOMFQFOKUSHFJ-UHFFFAOYSA-N
MW369.48 g/mol
LogP3.84
Rot. Bonds9

About 2,2-difluoro-N-[2-[3-(3-hydroxy-3-propylhex-1-ynyl)phenyl]sulfanylethyl]acetamide

2,2-difluoro-N-[2-[3-(3-hydroxy-3-propylhex-1-ynyl)phenyl]sulfanylethyl]acetamide (PubChem CID 71229228) has the molecular formula C19H25F2NO2S and a molecular weight of 369.48 g/mol. Its IUPAC name is 2,2-difluoro-N-[2-[3-(3-hydroxy-3-propylhex-1-ynyl)phenyl]sulfanylethyl]acetamide.

Molecular Properties

Compound Name2,2-difluoro-N-[2-[3-(3-hydroxy-3-propylhex-1-ynyl)phenyl]sulfanylethyl]acetamide
PubChem CID71229228
Molecular FormulaC19H25F2NO2S
Molecular Weight369.48 g/mol
Exact Mass369.16
IUPAC Name2,2-difluoro-N-[2-[3-(3-hydroxy-3-propylhex-1-ynyl)phenyl]sulfanylethyl]acetamide
SMILESCCCC(O)(C#Cc1cccc(SCCNC(=O)C(F)F)c1)CCC
InChIInChI=1S/C19H25F2NO2S/c1-3-9-19(24,10-4-2)11-8-15-6-5-7-16(14-15)25-13-12-22-18(23)17(20)21/h5-7,14,17,24H,3-4,9-10,12-13H2,1-2H3,(H,22,23)
InChIKeyJEOMFQFOKUSHFJ-UHFFFAOYSA-N
XLogP3.84
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2,2-difluoro-N-[2-[3-(3-hydroxy-3-propylhex-1-ynyl)phenyl]sulfanylethyl]acetamide?
The IUPAC name of 2,2-difluoro-N-[2-[3-(3-hydroxy-3-propylhex-1-ynyl)phenyl]sulfanylethyl]acetamide (CID 71229228) is 2,2-difluoro-N-[2-[3-(3-hydroxy-3-propylhex-1-ynyl)phenyl]sulfanylethyl]acetamide.
What is the SMILES notation for 2,2-difluoro-N-[2-[3-(3-hydroxy-3-propylhex-1-ynyl)phenyl]sulfanylethyl]acetamide?
The canonical SMILES for 2,2-difluoro-N-[2-[3-(3-hydroxy-3-propylhex-1-ynyl)phenyl]sulfanylethyl]acetamide is CCCC(O)(C#Cc1cccc(SCCNC(=O)C(F)F)c1)CCC.
What is the InChIKey of 2,2-difluoro-N-[2-[3-(3-hydroxy-3-propylhex-1-ynyl)phenyl]sulfanylethyl]acetamide?
The InChIKey is JEOMFQFOKUSHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2NO2S/c1-3-9-19(24,10-4-2)11-8-15-6-5-7-16(14-15)25-13-12-22-18(23)17(20)21/h5-7,14,17,24H,3-4,9-10,12-13H2,1-2H3,(H,22,23).
What are the key properties of 2,2-difluoro-N-[2-[3-(3-hydroxy-3-propylhex-1-ynyl)phenyl]sulfanylethyl]acetamide?
2,2-difluoro-N-[2-[3-(3-hydroxy-3-propylhex-1-ynyl)phenyl]sulfanylethyl]acetamide has a molecular weight of 369.48 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[2-[3-(3-hydroxy-3-propylhex-1-ynyl)phenyl]sulfanylethyl]acetamide is sourced from PubChem (CID 71229228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).