(E)-3-cyclopropyl-N-ethyl-4,4,4-trifluorobut-2-enamide

C9H12F3NO — CID 70856678

IUPAC(E)-3-cyclopropyl-N-ethyl-4,4,4-trifluorobut-2-enamide
SMILESCCNC(=O)/C=C(\C1CC1)C(F)(F)F
InChIInChI=1S/C9H12F3NO/c1-2-13-8(14)5-7(6-3-4-6)9(10,11)12/h5-6H,2-4H2,1H3,(H,13,14)/b7-5+
InChIKeySBVMTKMFHSMJTQ-FNORWQNLSA-N
MW207.19 g/mol
LogP2.02
Rot. Bonds3

About (E)-3-cyclopropyl-N-ethyl-4,4,4-trifluorobut-2-enamide

(E)-3-cyclopropyl-N-ethyl-4,4,4-trifluorobut-2-enamide (PubChem CID 70856678) has the molecular formula C9H12F3NO and a molecular weight of 207.19 g/mol. Its IUPAC name is (E)-3-cyclopropyl-N-ethyl-4,4,4-trifluorobut-2-enamide.

Molecular Properties

Compound Name(E)-3-cyclopropyl-N-ethyl-4,4,4-trifluorobut-2-enamide
PubChem CID70856678
Molecular FormulaC9H12F3NO
Molecular Weight207.19 g/mol
Exact Mass207.09
IUPAC Name(E)-3-cyclopropyl-N-ethyl-4,4,4-trifluorobut-2-enamide
SMILESCCNC(=O)/C=C(\C1CC1)C(F)(F)F
InChIInChI=1S/C9H12F3NO/c1-2-13-8(14)5-7(6-3-4-6)9(10,11)12/h5-6H,2-4H2,1H3,(H,13,14)/b7-5+
InChIKeySBVMTKMFHSMJTQ-FNORWQNLSA-N
XLogP2.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 52.02
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-N-ethyl-4,4,4-trifluorobut-2-enamide?
The IUPAC name of (E)-3-cyclopropyl-N-ethyl-4,4,4-trifluorobut-2-enamide (CID 70856678) is (E)-3-cyclopropyl-N-ethyl-4,4,4-trifluorobut-2-enamide.
What is the SMILES notation for (E)-3-cyclopropyl-N-ethyl-4,4,4-trifluorobut-2-enamide?
The canonical SMILES for (E)-3-cyclopropyl-N-ethyl-4,4,4-trifluorobut-2-enamide is CCNC(=O)/C=C(\C1CC1)C(F)(F)F.
What is the InChIKey of (E)-3-cyclopropyl-N-ethyl-4,4,4-trifluorobut-2-enamide?
The InChIKey is SBVMTKMFHSMJTQ-FNORWQNLSA-N. The full InChI is InChI=1S/C9H12F3NO/c1-2-13-8(14)5-7(6-3-4-6)9(10,11)12/h5-6H,2-4H2,1H3,(H,13,14)/b7-5+.
What are the key properties of (E)-3-cyclopropyl-N-ethyl-4,4,4-trifluorobut-2-enamide?
(E)-3-cyclopropyl-N-ethyl-4,4,4-trifluorobut-2-enamide has a molecular weight of 207.19 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyclopropyl-N-ethyl-4,4,4-trifluorobut-2-enamide is sourced from PubChem (CID 70856678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).