N-(2,2,2-trifluoroethyl)but-3-enamide

C6H8F3NO — CID 123676208

IUPACN-(2,2,2-trifluoroethyl)but-3-enamide
SMILESC=CCC(=O)NCC(F)(F)F
InChIInChI=1S/C6H8F3NO/c1-2-3-5(11)10-4-6(7,8)9/h2H,1,3-4H2,(H,10,11)
InChIKeyDKWVVJGXGXOLSA-UHFFFAOYSA-N
MW167.13 g/mol
LogP1.24
Rot. Bonds3

About N-(2,2,2-trifluoroethyl)but-3-enamide

N-(2,2,2-trifluoroethyl)but-3-enamide (PubChem CID 123676208) has the molecular formula C6H8F3NO and a molecular weight of 167.13 g/mol. Its IUPAC name is N-(2,2,2-trifluoroethyl)but-3-enamide.

Molecular Properties

Compound NameN-(2,2,2-trifluoroethyl)but-3-enamide
PubChem CID123676208
Molecular FormulaC6H8F3NO
Molecular Weight167.13 g/mol
Exact Mass167.06
IUPAC NameN-(2,2,2-trifluoroethyl)but-3-enamide
SMILESC=CCC(=O)NCC(F)(F)F
InChIInChI=1S/C6H8F3NO/c1-2-3-5(11)10-4-6(7,8)9/h2H,1,3-4H2,(H,10,11)
InChIKeyDKWVVJGXGXOLSA-UHFFFAOYSA-N
XLogP1.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.13
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,2,2-trifluoroethyl)but-3-enamide?
The IUPAC name of N-(2,2,2-trifluoroethyl)but-3-enamide (CID 123676208) is N-(2,2,2-trifluoroethyl)but-3-enamide.
What is the SMILES notation for N-(2,2,2-trifluoroethyl)but-3-enamide?
The canonical SMILES for N-(2,2,2-trifluoroethyl)but-3-enamide is C=CCC(=O)NCC(F)(F)F.
What is the InChIKey of N-(2,2,2-trifluoroethyl)but-3-enamide?
The InChIKey is DKWVVJGXGXOLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO/c1-2-3-5(11)10-4-6(7,8)9/h2H,1,3-4H2,(H,10,11).
What are the key properties of N-(2,2,2-trifluoroethyl)but-3-enamide?
N-(2,2,2-trifluoroethyl)but-3-enamide has a molecular weight of 167.13 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,2-trifluoroethyl)but-3-enamide is sourced from PubChem (CID 123676208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).