N-(4-bromobutyl)-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide

C9H15BrF3NO3S — CID 54156798

IUPACN-(4-bromobutyl)-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide
SMILESCS(=O)(=O)CCN(CCCCBr)C(=O)C(F)(F)F
InChIInChI=1S/C9H15BrF3NO3S/c1-18(16,17)7-6-14(5-3-2-4-10)8(15)9(11,12)13/h2-7H2,1H3
InChIKeyOLQOQJVJEKHMCG-UHFFFAOYSA-N
MW354.19 g/mol
LogP1.60
Rot. Bonds7

About N-(4-bromobutyl)-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide

N-(4-bromobutyl)-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide (PubChem CID 54156798) has the molecular formula C9H15BrF3NO3S and a molecular weight of 354.19 g/mol. Its IUPAC name is N-(4-bromobutyl)-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide.

Molecular Properties

Compound NameN-(4-bromobutyl)-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide
PubChem CID54156798
Molecular FormulaC9H15BrF3NO3S
Molecular Weight354.19 g/mol
Exact Mass352.99
IUPAC NameN-(4-bromobutyl)-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide
SMILESCS(=O)(=O)CCN(CCCCBr)C(=O)C(F)(F)F
InChIInChI=1S/C9H15BrF3NO3S/c1-18(16,17)7-6-14(5-3-2-4-10)8(15)9(11,12)13/h2-7H2,1H3
InChIKeyOLQOQJVJEKHMCG-UHFFFAOYSA-N
XLogP1.60
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromobutyl)-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide?
The IUPAC name of N-(4-bromobutyl)-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide (CID 54156798) is N-(4-bromobutyl)-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide.
What is the SMILES notation for N-(4-bromobutyl)-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide?
The canonical SMILES for N-(4-bromobutyl)-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide is CS(=O)(=O)CCN(CCCCBr)C(=O)C(F)(F)F.
What is the InChIKey of N-(4-bromobutyl)-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide?
The InChIKey is OLQOQJVJEKHMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrF3NO3S/c1-18(16,17)7-6-14(5-3-2-4-10)8(15)9(11,12)13/h2-7H2,1H3.
What are the key properties of N-(4-bromobutyl)-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide?
N-(4-bromobutyl)-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide has a molecular weight of 354.19 g/mol, XLogP of 1.60, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromobutyl)-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide is sourced from PubChem (CID 54156798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).