(E)-N,N-bis(2,2,2-trifluoroethyl)but-2-enamide

C8H9F6NO — CID 88947784

IUPAC(E)-N,N-bis(2,2,2-trifluoroethyl)but-2-enamide
SMILESC/C=C/C(=O)N(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C8H9F6NO/c1-2-3-6(16)15(4-7(9,10)11)5-8(12,13)14/h2-3H,4-5H2,1H3/b3-2+
InChIKeyRPHCJYMHMQHEPU-NSCUHMNNSA-N
MW249.15 g/mol
LogP2.52
Rot. Bonds3

About (E)-N,N-bis(2,2,2-trifluoroethyl)but-2-enamide

(E)-N,N-bis(2,2,2-trifluoroethyl)but-2-enamide (PubChem CID 88947784) has the molecular formula C8H9F6NO and a molecular weight of 249.15 g/mol. Its IUPAC name is (E)-N,N-bis(2,2,2-trifluoroethyl)but-2-enamide.

Molecular Properties

Compound Name(E)-N,N-bis(2,2,2-trifluoroethyl)but-2-enamide
PubChem CID88947784
Molecular FormulaC8H9F6NO
Molecular Weight249.15 g/mol
Exact Mass249.06
IUPAC Name(E)-N,N-bis(2,2,2-trifluoroethyl)but-2-enamide
SMILESC/C=C/C(=O)N(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C8H9F6NO/c1-2-3-6(16)15(4-7(9,10)11)5-8(12,13)14/h2-3H,4-5H2,1H3/b3-2+
InChIKeyRPHCJYMHMQHEPU-NSCUHMNNSA-N
XLogP2.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.15
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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,N-bis(2,2,2-trifluoroethyl)but-2-enamide?
The IUPAC name of (E)-N,N-bis(2,2,2-trifluoroethyl)but-2-enamide (CID 88947784) is (E)-N,N-bis(2,2,2-trifluoroethyl)but-2-enamide.
What is the SMILES notation for (E)-N,N-bis(2,2,2-trifluoroethyl)but-2-enamide?
The canonical SMILES for (E)-N,N-bis(2,2,2-trifluoroethyl)but-2-enamide is C/C=C/C(=O)N(CC(F)(F)F)CC(F)(F)F.
What is the InChIKey of (E)-N,N-bis(2,2,2-trifluoroethyl)but-2-enamide?
The InChIKey is RPHCJYMHMQHEPU-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H9F6NO/c1-2-3-6(16)15(4-7(9,10)11)5-8(12,13)14/h2-3H,4-5H2,1H3/b3-2+.
What are the key properties of (E)-N,N-bis(2,2,2-trifluoroethyl)but-2-enamide?
(E)-N,N-bis(2,2,2-trifluoroethyl)but-2-enamide has a molecular weight of 249.15 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-bis(2,2,2-trifluoroethyl)but-2-enamide is sourced from PubChem (CID 88947784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).