2,2,3,3,4,4,4-heptafluoro-N-(3-oxo-1,3-diphenylprop-1-enyl)butanamide

C19H12F7NO2 — CID 628724

IUPAC2,2,3,3,4,4,4-heptafluoro-N-(3-oxo-1,3-diphenylprop-1-enyl)butanamide
SMILESO=C(C=C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H12F7NO2/c20-17(21,18(22,23)19(24,25)26)16(29)27-14(12-7-3-1-4-8-12)11-15(28)13-9-5-2-6-10-13/h1-11H,(H,27,29)
InChIKeyNBGFVSRTDVICTE-UHFFFAOYSA-N
MW419.30 g/mol
LogP4.86
Rot. Bonds6

About 2,2,3,3,4,4,4-heptafluoro-N-(3-oxo-1,3-diphenylprop-1-enyl)butanamide

2,2,3,3,4,4,4-heptafluoro-N-(3-oxo-1,3-diphenylprop-1-enyl)butanamide (PubChem CID 628724) has the molecular formula C19H12F7NO2 and a molecular weight of 419.30 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro-N-(3-oxo-1,3-diphenylprop-1-enyl)butanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluoro-N-(3-oxo-1,3-diphenylprop-1-enyl)butanamide
PubChem CID628724
Molecular FormulaC19H12F7NO2
Molecular Weight419.30 g/mol
Exact Mass419.08
IUPAC Name2,2,3,3,4,4,4-heptafluoro-N-(3-oxo-1,3-diphenylprop-1-enyl)butanamide
SMILESO=C(C=C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H12F7NO2/c20-17(21,18(22,23)19(24,25)26)16(29)27-14(12-7-3-1-4-8-12)11-15(28)13-9-5-2-6-10-13/h1-11H,(H,27,29)
InChIKeyNBGFVSRTDVICTE-UHFFFAOYSA-N
XLogP4.86
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4,4-heptafluoro-N-phenylbutanamide
CID 9556
hafnium;tetrakis((Z)-4,4,4-trifluoro-3-hydroxy-1-phenylbut-2-en-1-one)
CID 135667027
(Z)-1,3-diphenyl-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one
CID 53385273
2-[[(Z)-3-oxo-1,3-diphenylprop-1-enyl]amino]acetic acid
CID 102299581
(E)-4,4,4-trifluoro-3-hydrazinyl-1-phenylbut-2-en-1-one
CID 177436392
N-[(E)-3-oxo-1,3-diphenylprop-1-enyl]naphthalene-2-carboxamide
CID 5377898
4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylhept-2-en-1-one
CID 86161287
N'-[(Z)-5,5,6,6,7,7,7-heptafluoro-4-oxohept-2-en-2-yl]benzohydrazide
CID 6183238
(E)-1,3-diphenyl-3-[tris(trifluoromethyl)germyloxy]prop-2-en-1-one
CID 102041821
2,2,2-trichloro-N-[(Z)-4-methyl-3-oxo-1-phenylpent-1-enyl]acetamide
CID 11844683
2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoic acid
CID 72975437
(E)-3-(2-bromoanilino)-1,3-diphenylprop-2-en-1-one
CID 15112394

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluoro-N-(3-oxo-1,3-diphenylprop-1-enyl)butanamide?
The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-N-(3-oxo-1,3-diphenylprop-1-enyl)butanamide (CID 628724) is 2,2,3,3,4,4,4-heptafluoro-N-(3-oxo-1,3-diphenylprop-1-enyl)butanamide.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-N-(3-oxo-1,3-diphenylprop-1-enyl)butanamide?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-N-(3-oxo-1,3-diphenylprop-1-enyl)butanamide is O=C(C=C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1)c1ccccc1.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluoro-N-(3-oxo-1,3-diphenylprop-1-enyl)butanamide?
The InChIKey is NBGFVSRTDVICTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F7NO2/c20-17(21,18(22,23)19(24,25)26)16(29)27-14(12-7-3-1-4-8-12)11-15(28)13-9-5-2-6-10-13/h1-11H,(H,27,29).
What are the key properties of 2,2,3,3,4,4,4-heptafluoro-N-(3-oxo-1,3-diphenylprop-1-enyl)butanamide?
2,2,3,3,4,4,4-heptafluoro-N-(3-oxo-1,3-diphenylprop-1-enyl)butanamide has a molecular weight of 419.30 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluoro-N-(3-oxo-1,3-diphenylprop-1-enyl)butanamide is sourced from PubChem (CID 628724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).