4-bromo-N-methyl-N-(3,3,4,4,4-pentafluorobutyl)but-2-enamide

C9H11BrF5NO — CID 145199727

IUPAC4-bromo-N-methyl-N-(3,3,4,4,4-pentafluorobutyl)but-2-enamide
SMILESCN(CCC(F)(F)C(F)(F)F)C(=O)C=CCBr
InChIInChI=1S/C9H11BrF5NO/c1-16(7(17)3-2-5-10)6-4-8(11,12)9(13,14)15/h2-3H,4-6H2,1H3
InChIKeyRMEKFGGNZDYEEU-UHFFFAOYSA-N
MW324.09 g/mol
LogP2.98
Rot. Bonds5

About 4-bromo-N-methyl-N-(3,3,4,4,4-pentafluorobutyl)but-2-enamide

4-bromo-N-methyl-N-(3,3,4,4,4-pentafluorobutyl)but-2-enamide (PubChem CID 145199727) has the molecular formula C9H11BrF5NO and a molecular weight of 324.09 g/mol. Its IUPAC name is 4-bromo-N-methyl-N-(3,3,4,4,4-pentafluorobutyl)but-2-enamide.

Molecular Properties

Compound Name4-bromo-N-methyl-N-(3,3,4,4,4-pentafluorobutyl)but-2-enamide
PubChem CID145199727
Molecular FormulaC9H11BrF5NO
Molecular Weight324.09 g/mol
Exact Mass322.99
IUPAC Name4-bromo-N-methyl-N-(3,3,4,4,4-pentafluorobutyl)but-2-enamide
SMILESCN(CCC(F)(F)C(F)(F)F)C(=O)C=CCBr
InChIInChI=1S/C9H11BrF5NO/c1-16(7(17)3-2-5-10)6-4-8(11,12)9(13,14)15/h2-3H,4-6H2,1H3
InChIKeyRMEKFGGNZDYEEU-UHFFFAOYSA-N
XLogP2.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.09
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-methyl-N-(3,3,4,4,4-pentafluorobutyl)but-2-enamide?
The IUPAC name of 4-bromo-N-methyl-N-(3,3,4,4,4-pentafluorobutyl)but-2-enamide (CID 145199727) is 4-bromo-N-methyl-N-(3,3,4,4,4-pentafluorobutyl)but-2-enamide.
What is the SMILES notation for 4-bromo-N-methyl-N-(3,3,4,4,4-pentafluorobutyl)but-2-enamide?
The canonical SMILES for 4-bromo-N-methyl-N-(3,3,4,4,4-pentafluorobutyl)but-2-enamide is CN(CCC(F)(F)C(F)(F)F)C(=O)C=CCBr.
What is the InChIKey of 4-bromo-N-methyl-N-(3,3,4,4,4-pentafluorobutyl)but-2-enamide?
The InChIKey is RMEKFGGNZDYEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF5NO/c1-16(7(17)3-2-5-10)6-4-8(11,12)9(13,14)15/h2-3H,4-6H2,1H3.
What are the key properties of 4-bromo-N-methyl-N-(3,3,4,4,4-pentafluorobutyl)but-2-enamide?
4-bromo-N-methyl-N-(3,3,4,4,4-pentafluorobutyl)but-2-enamide has a molecular weight of 324.09 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-methyl-N-(3,3,4,4,4-pentafluorobutyl)but-2-enamide is sourced from PubChem (CID 145199727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).