(E)-N-(2,2,2-trifluoroethylsulfonyl)but-2-enamide

C6H8F3NO3S — CID 155170692

IUPAC(E)-N-(2,2,2-trifluoroethylsulfonyl)but-2-enamide
SMILESC/C=C/C(=O)NS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C6H8F3NO3S/c1-2-3-5(11)10-14(12,13)4-6(7,8)9/h2-3H,4H2,1H3,(H,10,11)/b3-2+
InChIKeyHMEPAPUVVNRRIZ-NSCUHMNNSA-N
MW231.19 g/mol
LogP0.57
Rot. Bonds3

About (E)-N-(2,2,2-trifluoroethylsulfonyl)but-2-enamide

(E)-N-(2,2,2-trifluoroethylsulfonyl)but-2-enamide (PubChem CID 155170692) has the molecular formula C6H8F3NO3S and a molecular weight of 231.19 g/mol. Its IUPAC name is (E)-N-(2,2,2-trifluoroethylsulfonyl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,2,2-trifluoroethylsulfonyl)but-2-enamide
PubChem CID155170692
Molecular FormulaC6H8F3NO3S
Molecular Weight231.19 g/mol
Exact Mass231.02
IUPAC Name(E)-N-(2,2,2-trifluoroethylsulfonyl)but-2-enamide
SMILESC/C=C/C(=O)NS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C6H8F3NO3S/c1-2-3-5(11)10-14(12,13)4-6(7,8)9/h2-3H,4H2,1H3,(H,10,11)/b3-2+
InChIKeyHMEPAPUVVNRRIZ-NSCUHMNNSA-N
XLogP0.57
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.19
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,2,2-trifluoroethylsulfonyl)but-2-enamide?
The IUPAC name of (E)-N-(2,2,2-trifluoroethylsulfonyl)but-2-enamide (CID 155170692) is (E)-N-(2,2,2-trifluoroethylsulfonyl)but-2-enamide.
What is the SMILES notation for (E)-N-(2,2,2-trifluoroethylsulfonyl)but-2-enamide?
The canonical SMILES for (E)-N-(2,2,2-trifluoroethylsulfonyl)but-2-enamide is C/C=C/C(=O)NS(=O)(=O)CC(F)(F)F.
What is the InChIKey of (E)-N-(2,2,2-trifluoroethylsulfonyl)but-2-enamide?
The InChIKey is HMEPAPUVVNRRIZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C6H8F3NO3S/c1-2-3-5(11)10-14(12,13)4-6(7,8)9/h2-3H,4H2,1H3,(H,10,11)/b3-2+.
What are the key properties of (E)-N-(2,2,2-trifluoroethylsulfonyl)but-2-enamide?
(E)-N-(2,2,2-trifluoroethylsulfonyl)but-2-enamide has a molecular weight of 231.19 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,2,2-trifluoroethylsulfonyl)but-2-enamide is sourced from PubChem (CID 155170692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).