2,2,2-trifluoro-N-(4-methylsulfonylbutyl)acetamide

C7H12F3NO3S — CID 129217708

IUPAC2,2,2-trifluoro-N-(4-methylsulfonylbutyl)acetamide
SMILESCS(=O)(=O)CCCCNC(=O)C(F)(F)F
InChIInChI=1S/C7H12F3NO3S/c1-15(13,14)5-3-2-4-11-6(12)7(8,9)10/h2-5H2,1H3,(H,11,12)
InChIKeyPOLOVRDMQDNOTN-UHFFFAOYSA-N
MW247.24 g/mol
LogP0.49
Rot. Bonds5

About 2,2,2-trifluoro-N-(4-methylsulfonylbutyl)acetamide

2,2,2-trifluoro-N-(4-methylsulfonylbutyl)acetamide (PubChem CID 129217708) has the molecular formula C7H12F3NO3S and a molecular weight of 247.24 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(4-methylsulfonylbutyl)acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(4-methylsulfonylbutyl)acetamide
PubChem CID129217708
Molecular FormulaC7H12F3NO3S
Molecular Weight247.24 g/mol
Exact Mass247.05
IUPAC Name2,2,2-trifluoro-N-(4-methylsulfonylbutyl)acetamide
SMILESCS(=O)(=O)CCCCNC(=O)C(F)(F)F
InChIInChI=1S/C7H12F3NO3S/c1-15(13,14)5-3-2-4-11-6(12)7(8,9)10/h2-5H2,1H3,(H,11,12)
InChIKeyPOLOVRDMQDNOTN-UHFFFAOYSA-N
XLogP0.49
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.24
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(4-methylsulfonylbutyl)acetamide?
The IUPAC name of 2,2,2-trifluoro-N-(4-methylsulfonylbutyl)acetamide (CID 129217708) is 2,2,2-trifluoro-N-(4-methylsulfonylbutyl)acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(4-methylsulfonylbutyl)acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-(4-methylsulfonylbutyl)acetamide is CS(=O)(=O)CCCCNC(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-(4-methylsulfonylbutyl)acetamide?
The InChIKey is POLOVRDMQDNOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO3S/c1-15(13,14)5-3-2-4-11-6(12)7(8,9)10/h2-5H2,1H3,(H,11,12).
What are the key properties of 2,2,2-trifluoro-N-(4-methylsulfonylbutyl)acetamide?
2,2,2-trifluoro-N-(4-methylsulfonylbutyl)acetamide has a molecular weight of 247.24 g/mol, XLogP of 0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(4-methylsulfonylbutyl)acetamide is sourced from PubChem (CID 129217708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).