(E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enamide

C11H8F3NO2 — CID 117061556

IUPAC(E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enamide
SMILESNC(=O)C(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H8F3NO2/c12-11(13,14)8-4-1-7(2-5-8)3-6-9(16)10(15)17/h1-6H,(H2,15,17)/b6-3+
InChIKeyWKCQMUUPPDAJKQ-ZZXKWVIFSA-N
MW243.18 g/mol
LogP1.77
Rot. Bonds3

About (E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enamide

(E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enamide (PubChem CID 117061556) has the molecular formula C11H8F3NO2 and a molecular weight of 243.18 g/mol. Its IUPAC name is (E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enamide.

Molecular Properties

Compound Name(E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enamide
PubChem CID117061556
Molecular FormulaC11H8F3NO2
Molecular Weight243.18 g/mol
Exact Mass243.05
IUPAC Name(E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enamide
SMILESNC(=O)C(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H8F3NO2/c12-11(13,14)8-4-1-7(2-5-8)3-6-9(16)10(15)17/h1-6H,(H2,15,17)/b6-3+
InChIKeyWKCQMUUPPDAJKQ-ZZXKWVIFSA-N
XLogP1.77
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 ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate
CID 46217691
CID 56970833
CID 56970833
1-(trifluoromethyl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzene
CID 11758889
3-methyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 173277317
4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,4-diazepane-1-carboxamide
CID 72687307
(E)-3-(4-aminophenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 84553251
1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 2781337
(E)-1-methoxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one
CID 102459636
1-(3-aminophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 57365100
1-[(1E)-4-methyl-3-methylidenepenta-1,4-dienyl]-4-(trifluoromethyl)benzene
CID 145089374
(2E,4E)-5-methoxy-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]hepta-2,4,6-trienamide
CID 143071183
4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzaldehyde
CID 53329765

Frequently Asked Questions

What is the IUPAC name of (E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enamide?
The IUPAC name of (E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enamide (CID 117061556) is (E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enamide.
What is the SMILES notation for (E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enamide?
The canonical SMILES for (E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enamide is NC(=O)C(=O)/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enamide?
The InChIKey is WKCQMUUPPDAJKQ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C11H8F3NO2/c12-11(13,14)8-4-1-7(2-5-8)3-6-9(16)10(15)17/h1-6H,(H2,15,17)/b6-3+.
What are the key properties of (E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enamide?
(E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enamide has a molecular weight of 243.18 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enamide is sourced from PubChem (CID 117061556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).