2-[(5-bromo-2-pyridinyl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide

C9H8BrF3N2OS — CID 47023561

IUPAC2-[(5-bromo-2-pyridinyl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CSc1ccc(Br)cn1)NCC(F)(F)F
InChIInChI=1S/C9H8BrF3N2OS/c10-6-1-2-8(14-3-6)17-4-7(16)15-5-9(11,12)13/h1-3H,4-5H2,(H,15,16)
InChIKeyAQWAFIOOERIGQU-UHFFFAOYSA-N
MW329.14 g/mol
LogP2.61
Rot. Bonds4

About 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide

2-[(5-bromo-2-pyridinyl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 47023561) has the molecular formula C9H8BrF3N2OS and a molecular weight of 329.14 g/mol. Its IUPAC name is 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[(5-bromo-2-pyridinyl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID47023561
Molecular FormulaC9H8BrF3N2OS
Molecular Weight329.14 g/mol
Exact Mass327.95
IUPAC Name2-[(5-bromo-2-pyridinyl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CSc1ccc(Br)cn1)NCC(F)(F)F
InChIInChI=1S/C9H8BrF3N2OS/c10-6-1-2-8(14-3-6)17-4-7(16)15-5-9(11,12)13/h1-3H,4-5H2,(H,15,16)
InChIKeyAQWAFIOOERIGQU-UHFFFAOYSA-N
XLogP2.61
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.14
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (CID 47023561) is 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is O=C(CSc1ccc(Br)cn1)NCC(F)(F)F.
What is the InChIKey of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is AQWAFIOOERIGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3N2OS/c10-6-1-2-8(14-3-6)17-4-7(16)15-5-9(11,12)13/h1-3H,4-5H2,(H,15,16).
What are the key properties of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 329.14 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 47023561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).