2,2,2-trifluoro-N-phenyl-N-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]acetamide

C12H7F6NO2 — CID 135009857

IUPAC2,2,2-trifluoro-N-phenyl-N-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]acetamide
SMILESO=C(/C=C/N(C(=O)C(F)(F)F)c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H7F6NO2/c13-11(14,15)9(20)6-7-19(10(21)12(16,17)18)8-4-2-1-3-5-8/h1-7H/b7-6+
InChIKeyRLSIZJXUKWTINC-VOTSOKGWSA-N
MW311.18 g/mol
LogP3.23
Rot. Bonds3

About 2,2,2-trifluoro-N-phenyl-N-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]acetamide

2,2,2-trifluoro-N-phenyl-N-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]acetamide (PubChem CID 135009857) has the molecular formula C12H7F6NO2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-phenyl-N-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-phenyl-N-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]acetamide
PubChem CID135009857
Molecular FormulaC12H7F6NO2
Molecular Weight311.18 g/mol
Exact Mass311.04
IUPAC Name2,2,2-trifluoro-N-phenyl-N-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]acetamide
SMILESO=C(/C=C/N(C(=O)C(F)(F)F)c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H7F6NO2/c13-11(14,15)9(20)6-7-19(10(21)12(16,17)18)8-4-2-1-3-5-8/h1-7H/b7-6+
InChIKeyRLSIZJXUKWTINC-VOTSOKGWSA-N
XLogP3.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-N-oxido-N-phenylacetamide
CID 88752204
palladium(2+);bis(2,2,2-trifluoro-N-oxido-N-phenylacetamide)
CID 88752203
N,N-diphenylaniline;2,2,2-trifluoroacetic acid
CID 162535406
2,2,2-trifluoro-N-(4-methylphenyl)-N-phenylacetamide
CID 19733750
(Z)-4-(2-chlorophenyl)-1,1,1-trifluorobut-3-en-2-one
CID 23274147
2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoate
CID 2341899
2-[carboxymethyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid
CID 2389939
(E)-1,1,1-trifluoro-4-phenylmethoxybut-3-en-2-one
CID 11053414
(Z)-4-(benzylamino)-1,1,1-trifluorobut-3-en-2-one
CID 14691051
(Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one
CID 5366057
iron;tris((Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one)
CID 50930578
methanethioyl(phenyl)carbamic acid
CID 87719444

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-phenyl-N-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-phenyl-N-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]acetamide (CID 135009857) is 2,2,2-trifluoro-N-phenyl-N-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-phenyl-N-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-phenyl-N-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]acetamide is O=C(/C=C/N(C(=O)C(F)(F)F)c1ccccc1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-phenyl-N-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]acetamide?
The InChIKey is RLSIZJXUKWTINC-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H7F6NO2/c13-11(14,15)9(20)6-7-19(10(21)12(16,17)18)8-4-2-1-3-5-8/h1-7H/b7-6+.
What are the key properties of 2,2,2-trifluoro-N-phenyl-N-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]acetamide?
2,2,2-trifluoro-N-phenyl-N-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]acetamide has a molecular weight of 311.18 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-phenyl-N-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]acetamide is sourced from PubChem (CID 135009857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).