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

C7H10F3NO — CID 129290559

IUPAC(E)-4,4,4-trifluoro-N-propan-2-ylbut-2-enamide
SMILESCC(C)NC(=O)/C=C/C(F)(F)F
InChIInChI=1S/C7H10F3NO/c1-5(2)11-6(12)3-4-7(8,9)10/h3-5H,1-2H3,(H,11,12)/b4-3+
InChIKeySARGFNYTTIEFMW-ONEGZZNKSA-N
MW181.16 g/mol
LogP1.63
Rot. Bonds2

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

(E)-4,4,4-trifluoro-N-propan-2-ylbut-2-enamide (PubChem CID 129290559) has the molecular formula C7H10F3NO and a molecular weight of 181.16 g/mol. Its IUPAC name is (E)-4,4,4-trifluoro-N-propan-2-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-4,4,4-trifluoro-N-propan-2-ylbut-2-enamide
PubChem CID129290559
Molecular FormulaC7H10F3NO
Molecular Weight181.16 g/mol
Exact Mass181.07
IUPAC Name(E)-4,4,4-trifluoro-N-propan-2-ylbut-2-enamide
SMILESCC(C)NC(=O)/C=C/C(F)(F)F
InChIInChI=1S/C7H10F3NO/c1-5(2)11-6(12)3-4-7(8,9)10/h3-5H,1-2H3,(H,11,12)/b4-3+
InChIKeySARGFNYTTIEFMW-ONEGZZNKSA-N
XLogP1.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.16
LogP ≤ 51.63
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)-4,4,4-trifluoro-N-propan-2-ylbut-2-enamide?
The IUPAC name of (E)-4,4,4-trifluoro-N-propan-2-ylbut-2-enamide (CID 129290559) is (E)-4,4,4-trifluoro-N-propan-2-ylbut-2-enamide.
What is the SMILES notation for (E)-4,4,4-trifluoro-N-propan-2-ylbut-2-enamide?
The canonical SMILES for (E)-4,4,4-trifluoro-N-propan-2-ylbut-2-enamide is CC(C)NC(=O)/C=C/C(F)(F)F.
What is the InChIKey of (E)-4,4,4-trifluoro-N-propan-2-ylbut-2-enamide?
The InChIKey is SARGFNYTTIEFMW-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H10F3NO/c1-5(2)11-6(12)3-4-7(8,9)10/h3-5H,1-2H3,(H,11,12)/b4-3+.
What are the key properties of (E)-4,4,4-trifluoro-N-propan-2-ylbut-2-enamide?
(E)-4,4,4-trifluoro-N-propan-2-ylbut-2-enamide has a molecular weight of 181.16 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,4-trifluoro-N-propan-2-ylbut-2-enamide is sourced from PubChem (CID 129290559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).