(E)-1-[benzyl(methyl)amino]-4,4,5,5,5-pentafluoropent-1-en-3-one

C13H12F5NO — CID 6183943

IUPAC(E)-1-[benzyl(methyl)amino]-4,4,5,5,5-pentafluoropent-1-en-3-one
SMILESCN(/C=C/C(=O)C(F)(F)C(F)(F)F)Cc1ccccc1
InChIInChI=1S/C13H12F5NO/c1-19(9-10-5-3-2-4-6-10)8-7-11(20)12(14,15)13(16,17)18/h2-8H,9H2,1H3/b8-7+
InChIKeyWDHPKGMMEZURPK-BQYQJAHWSA-N
MW293.24 g/mol
LogP3.40
Rot. Bonds5

About (E)-1-[benzyl(methyl)amino]-4,4,5,5,5-pentafluoropent-1-en-3-one

(E)-1-[benzyl(methyl)amino]-4,4,5,5,5-pentafluoropent-1-en-3-one (PubChem CID 6183943) has the molecular formula C13H12F5NO and a molecular weight of 293.24 g/mol. Its IUPAC name is (E)-1-[benzyl(methyl)amino]-4,4,5,5,5-pentafluoropent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-[benzyl(methyl)amino]-4,4,5,5,5-pentafluoropent-1-en-3-one
PubChem CID6183943
Molecular FormulaC13H12F5NO
Molecular Weight293.24 g/mol
Exact Mass293.08
IUPAC Name(E)-1-[benzyl(methyl)amino]-4,4,5,5,5-pentafluoropent-1-en-3-one
SMILESCN(/C=C/C(=O)C(F)(F)C(F)(F)F)Cc1ccccc1
InChIInChI=1S/C13H12F5NO/c1-19(9-10-5-3-2-4-6-10)8-7-11(20)12(14,15)13(16,17)18/h2-8H,9H2,1H3/b8-7+
InChIKeyWDHPKGMMEZURPK-BQYQJAHWSA-N
XLogP3.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 53.40
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-[benzyl(methyl)amino]-4,4,5,5,5-pentafluoropent-1-en-3-one?
The IUPAC name of (E)-1-[benzyl(methyl)amino]-4,4,5,5,5-pentafluoropent-1-en-3-one (CID 6183943) is (E)-1-[benzyl(methyl)amino]-4,4,5,5,5-pentafluoropent-1-en-3-one.
What is the SMILES notation for (E)-1-[benzyl(methyl)amino]-4,4,5,5,5-pentafluoropent-1-en-3-one?
The canonical SMILES for (E)-1-[benzyl(methyl)amino]-4,4,5,5,5-pentafluoropent-1-en-3-one is CN(/C=C/C(=O)C(F)(F)C(F)(F)F)Cc1ccccc1.
What is the InChIKey of (E)-1-[benzyl(methyl)amino]-4,4,5,5,5-pentafluoropent-1-en-3-one?
The InChIKey is WDHPKGMMEZURPK-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H12F5NO/c1-19(9-10-5-3-2-4-6-10)8-7-11(20)12(14,15)13(16,17)18/h2-8H,9H2,1H3/b8-7+.
What are the key properties of (E)-1-[benzyl(methyl)amino]-4,4,5,5,5-pentafluoropent-1-en-3-one?
(E)-1-[benzyl(methyl)amino]-4,4,5,5,5-pentafluoropent-1-en-3-one has a molecular weight of 293.24 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[benzyl(methyl)amino]-4,4,5,5,5-pentafluoropent-1-en-3-one is sourced from PubChem (CID 6183943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).