(E)-3-cyclopropyl-4,4,4-trifluoro-N-propan-2-ylbut-2-enamide

C10H14F3NO — CID 70856669

IUPAC(E)-3-cyclopropyl-4,4,4-trifluoro-N-propan-2-ylbut-2-enamide
SMILESCC(C)NC(=O)/C=C(\C1CC1)C(F)(F)F
InChIInChI=1S/C10H14F3NO/c1-6(2)14-9(15)5-8(7-3-4-7)10(11,12)13/h5-7H,3-4H2,1-2H3,(H,14,15)/b8-5+
InChIKeyJNNPYBLRBPZSDB-VMPITWQZSA-N
MW221.22 g/mol
LogP2.41
Rot. Bonds3

About (E)-3-cyclopropyl-4,4,4-trifluoro-N-propan-2-ylbut-2-enamide

(E)-3-cyclopropyl-4,4,4-trifluoro-N-propan-2-ylbut-2-enamide (PubChem CID 70856669) has the molecular formula C10H14F3NO and a molecular weight of 221.22 g/mol. Its IUPAC name is (E)-3-cyclopropyl-4,4,4-trifluoro-N-propan-2-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-3-cyclopropyl-4,4,4-trifluoro-N-propan-2-ylbut-2-enamide
PubChem CID70856669
Molecular FormulaC10H14F3NO
Molecular Weight221.22 g/mol
Exact Mass221.10
IUPAC Name(E)-3-cyclopropyl-4,4,4-trifluoro-N-propan-2-ylbut-2-enamide
SMILESCC(C)NC(=O)/C=C(\C1CC1)C(F)(F)F
InChIInChI=1S/C10H14F3NO/c1-6(2)14-9(15)5-8(7-3-4-7)10(11,12)13/h5-7H,3-4H2,1-2H3,(H,14,15)/b8-5+
InChIKeyJNNPYBLRBPZSDB-VMPITWQZSA-N
XLogP2.41
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 52.41
H-Bond Donors ≤ 51
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)-3-cyclopropyl-4,4,4-trifluoro-N-propan-2-ylbut-2-enamide?
The IUPAC name of (E)-3-cyclopropyl-4,4,4-trifluoro-N-propan-2-ylbut-2-enamide (CID 70856669) is (E)-3-cyclopropyl-4,4,4-trifluoro-N-propan-2-ylbut-2-enamide.
What is the SMILES notation for (E)-3-cyclopropyl-4,4,4-trifluoro-N-propan-2-ylbut-2-enamide?
The canonical SMILES for (E)-3-cyclopropyl-4,4,4-trifluoro-N-propan-2-ylbut-2-enamide is CC(C)NC(=O)/C=C(\C1CC1)C(F)(F)F.
What is the InChIKey of (E)-3-cyclopropyl-4,4,4-trifluoro-N-propan-2-ylbut-2-enamide?
The InChIKey is JNNPYBLRBPZSDB-VMPITWQZSA-N. The full InChI is InChI=1S/C10H14F3NO/c1-6(2)14-9(15)5-8(7-3-4-7)10(11,12)13/h5-7H,3-4H2,1-2H3,(H,14,15)/b8-5+.
What are the key properties of (E)-3-cyclopropyl-4,4,4-trifluoro-N-propan-2-ylbut-2-enamide?
(E)-3-cyclopropyl-4,4,4-trifluoro-N-propan-2-ylbut-2-enamide has a molecular weight of 221.22 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyclopropyl-4,4,4-trifluoro-N-propan-2-ylbut-2-enamide is sourced from PubChem (CID 70856669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).