3-[4-(2,2,2-trifluoroacetyl)phenyl]prop-2-enamide

C11H8F3NO2 — CID 169482522

IUPAC3-[4-(2,2,2-trifluoroacetyl)phenyl]prop-2-enamide
SMILESNC(=O)C=Cc1ccc(C(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H8F3NO2/c12-11(13,14)10(17)8-4-1-7(2-5-8)3-6-9(15)16/h1-6H,(H2,15,16)
InChIKeyKWIAIXSVFLJJCH-UHFFFAOYSA-N
MW243.18 g/mol
LogP1.93
Rot. Bonds3

About 3-[4-(2,2,2-trifluoroacetyl)phenyl]prop-2-enamide

3-[4-(2,2,2-trifluoroacetyl)phenyl]prop-2-enamide (PubChem CID 169482522) has the molecular formula C11H8F3NO2 and a molecular weight of 243.18 g/mol. Its IUPAC name is 3-[4-(2,2,2-trifluoroacetyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-(2,2,2-trifluoroacetyl)phenyl]prop-2-enamide
PubChem CID169482522
Molecular FormulaC11H8F3NO2
Molecular Weight243.18 g/mol
Exact Mass243.05
IUPAC Name3-[4-(2,2,2-trifluoroacetyl)phenyl]prop-2-enamide
SMILESNC(=O)C=Cc1ccc(C(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H8F3NO2/c12-11(13,14)10(17)8-4-1-7(2-5-8)3-6-9(15)16/h1-6H,(H2,15,16)
InChIKeyKWIAIXSVFLJJCH-UHFFFAOYSA-N
XLogP1.93
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-[4-(2,2,2-trifluoroacetyl)phenyl]prop-2-enamide?
The IUPAC name of 3-[4-(2,2,2-trifluoroacetyl)phenyl]prop-2-enamide (CID 169482522) is 3-[4-(2,2,2-trifluoroacetyl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-[4-(2,2,2-trifluoroacetyl)phenyl]prop-2-enamide?
The canonical SMILES for 3-[4-(2,2,2-trifluoroacetyl)phenyl]prop-2-enamide is NC(=O)C=Cc1ccc(C(=O)C(F)(F)F)cc1.
What is the InChIKey of 3-[4-(2,2,2-trifluoroacetyl)phenyl]prop-2-enamide?
The InChIKey is KWIAIXSVFLJJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO2/c12-11(13,14)10(17)8-4-1-7(2-5-8)3-6-9(15)16/h1-6H,(H2,15,16).
What are the key properties of 3-[4-(2,2,2-trifluoroacetyl)phenyl]prop-2-enamide?
3-[4-(2,2,2-trifluoroacetyl)phenyl]prop-2-enamide has a molecular weight of 243.18 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2,2-trifluoroacetyl)phenyl]prop-2-enamide is sourced from PubChem (CID 169482522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).