2,2,2-trifluoro-N-(2-phenylbut-3-enyl)acetamide

C12H12F3NO — CID 87709355

IUPAC2,2,2-trifluoro-N-(2-phenylbut-3-enyl)acetamide
SMILESC=CC(CNC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H12F3NO/c1-2-9(10-6-4-3-5-7-10)8-16-11(17)12(13,14)15/h2-7,9H,1,8H2,(H,16,17)
InChIKeyOMILYGFMHHQHTR-UHFFFAOYSA-N
MW243.23 g/mol
LogP2.63
Rot. Bonds4

About 2,2,2-trifluoro-N-(2-phenylbut-3-enyl)acetamide

2,2,2-trifluoro-N-(2-phenylbut-3-enyl)acetamide (PubChem CID 87709355) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(2-phenylbut-3-enyl)acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(2-phenylbut-3-enyl)acetamide
PubChem CID87709355
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name2,2,2-trifluoro-N-(2-phenylbut-3-enyl)acetamide
SMILESC=CC(CNC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H12F3NO/c1-2-9(10-6-4-3-5-7-10)8-16-11(17)12(13,14)15/h2-7,9H,1,8H2,(H,16,17)
InChIKeyOMILYGFMHHQHTR-UHFFFAOYSA-N
XLogP2.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.63
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 2,2,2-trifluoro-N-(2-phenylbut-3-enyl)acetamide?
The IUPAC name of 2,2,2-trifluoro-N-(2-phenylbut-3-enyl)acetamide (CID 87709355) is 2,2,2-trifluoro-N-(2-phenylbut-3-enyl)acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(2-phenylbut-3-enyl)acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-(2-phenylbut-3-enyl)acetamide is C=CC(CNC(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of 2,2,2-trifluoro-N-(2-phenylbut-3-enyl)acetamide?
The InChIKey is OMILYGFMHHQHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO/c1-2-9(10-6-4-3-5-7-10)8-16-11(17)12(13,14)15/h2-7,9H,1,8H2,(H,16,17).
What are the key properties of 2,2,2-trifluoro-N-(2-phenylbut-3-enyl)acetamide?
2,2,2-trifluoro-N-(2-phenylbut-3-enyl)acetamide has a molecular weight of 243.23 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(2-phenylbut-3-enyl)acetamide is sourced from PubChem (CID 87709355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).