2-ethenyl-N-(3,3,3-trifluoropropyl)but-2-enamide

C9H12F3NO — CID 123863918

IUPAC2-ethenyl-N-(3,3,3-trifluoropropyl)but-2-enamide
SMILESC=CC(=CC)C(=O)NCCC(F)(F)F
InChIInChI=1S/C9H12F3NO/c1-3-7(4-2)8(14)13-6-5-9(10,11)12/h3-4H,1,5-6H2,2H3,(H,13,14)
InChIKeyISROISZAVDDUQA-UHFFFAOYSA-N
MW207.19 g/mol
LogP2.19
Rot. Bonds4

About 2-ethenyl-N-(3,3,3-trifluoropropyl)but-2-enamide

2-ethenyl-N-(3,3,3-trifluoropropyl)but-2-enamide (PubChem CID 123863918) has the molecular formula C9H12F3NO and a molecular weight of 207.19 g/mol. Its IUPAC name is 2-ethenyl-N-(3,3,3-trifluoropropyl)but-2-enamide.

Molecular Properties

Compound Name2-ethenyl-N-(3,3,3-trifluoropropyl)but-2-enamide
PubChem CID123863918
Molecular FormulaC9H12F3NO
Molecular Weight207.19 g/mol
Exact Mass207.09
IUPAC Name2-ethenyl-N-(3,3,3-trifluoropropyl)but-2-enamide
SMILESC=CC(=CC)C(=O)NCCC(F)(F)F
InChIInChI=1S/C9H12F3NO/c1-3-7(4-2)8(14)13-6-5-9(10,11)12/h3-4H,1,5-6H2,2H3,(H,13,14)
InChIKeyISROISZAVDDUQA-UHFFFAOYSA-N
XLogP2.19
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-N-(3,3,3-trifluoropropyl)but-2-enamide?
The IUPAC name of 2-ethenyl-N-(3,3,3-trifluoropropyl)but-2-enamide (CID 123863918) is 2-ethenyl-N-(3,3,3-trifluoropropyl)but-2-enamide.
What is the SMILES notation for 2-ethenyl-N-(3,3,3-trifluoropropyl)but-2-enamide?
The canonical SMILES for 2-ethenyl-N-(3,3,3-trifluoropropyl)but-2-enamide is C=CC(=CC)C(=O)NCCC(F)(F)F.
What is the InChIKey of 2-ethenyl-N-(3,3,3-trifluoropropyl)but-2-enamide?
The InChIKey is ISROISZAVDDUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO/c1-3-7(4-2)8(14)13-6-5-9(10,11)12/h3-4H,1,5-6H2,2H3,(H,13,14).
What are the key properties of 2-ethenyl-N-(3,3,3-trifluoropropyl)but-2-enamide?
2-ethenyl-N-(3,3,3-trifluoropropyl)but-2-enamide has a molecular weight of 207.19 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-N-(3,3,3-trifluoropropyl)but-2-enamide is sourced from PubChem (CID 123863918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).