(E)-4-diazo-1-phenyl-3-(trifluoromethyl)non-2-ene-1,5-dione

C16H15F3N2O2 — CID 136775487

IUPAC(E)-4-diazo-1-phenyl-3-(trifluoromethyl)non-2-ene-1,5-dione
SMILESCCCCC(=O)C(=[N+]=[N-])/C(=C\C(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H15F3N2O2/c1-2-3-9-13(22)15(21-20)12(16(17,18)19)10-14(23)11-7-5-4-6-8-11/h4-8,10H,2-3,9H2,1H3/b12-10+
InChIKeyFLYPAQWTLGZDDT-ZRDIBKRKSA-N
MW324.30 g/mol
LogP3.79
Rot. Bonds7

About (E)-4-diazo-1-phenyl-3-(trifluoromethyl)non-2-ene-1,5-dione

(E)-4-diazo-1-phenyl-3-(trifluoromethyl)non-2-ene-1,5-dione (PubChem CID 136775487) has the molecular formula C16H15F3N2O2 and a molecular weight of 324.30 g/mol. Its IUPAC name is (E)-4-diazo-1-phenyl-3-(trifluoromethyl)non-2-ene-1,5-dione.

Molecular Properties

Compound Name(E)-4-diazo-1-phenyl-3-(trifluoromethyl)non-2-ene-1,5-dione
PubChem CID136775487
Molecular FormulaC16H15F3N2O2
Molecular Weight324.30 g/mol
Exact Mass324.11
IUPAC Name(E)-4-diazo-1-phenyl-3-(trifluoromethyl)non-2-ene-1,5-dione
SMILESCCCCC(=O)C(=[N+]=[N-])/C(=C\C(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H15F3N2O2/c1-2-3-9-13(22)15(21-20)12(16(17,18)19)10-14(23)11-7-5-4-6-8-11/h4-8,10H,2-3,9H2,1H3/b12-10+
InChIKeyFLYPAQWTLGZDDT-ZRDIBKRKSA-N
XLogP3.79
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 9566063
1,2-Propanedione, 1-phenyl-, 2-oxime
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CID 137954
p-Fluoro-2-diazoacetophenone
CID 596280
2-Diazo-4,4,5,5,6,6,6-heptafluoro-1-phenylhexane-1,3-dione
CID 137235154
Dibenzoyldiazomethane
CID 569580
Isonitrosopropiophenone, (Z)-
CID 6398977
Benzoylmethylglyoxime
CID 135459494
1-Propanone,2-diazo-1-phenyl-
CID 139678
(2E)-1-(2-fluorophenyl)-2-hydroxyiminopropan-1-one
CID 59061934
(2Z)-2-diazo-1-[4-(trifluoromethyl)phenyl]ethanone
CID 73302311
4,4'-Difluorobenzil monohydrazone
CID 85443296

Frequently Asked Questions

What is the IUPAC name of (E)-4-diazo-1-phenyl-3-(trifluoromethyl)non-2-ene-1,5-dione?
The IUPAC name of (E)-4-diazo-1-phenyl-3-(trifluoromethyl)non-2-ene-1,5-dione (CID 136775487) is (E)-4-diazo-1-phenyl-3-(trifluoromethyl)non-2-ene-1,5-dione.
What is the SMILES notation for (E)-4-diazo-1-phenyl-3-(trifluoromethyl)non-2-ene-1,5-dione?
The canonical SMILES for (E)-4-diazo-1-phenyl-3-(trifluoromethyl)non-2-ene-1,5-dione is CCCCC(=O)C(=[N+]=[N-])/C(=C\C(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of (E)-4-diazo-1-phenyl-3-(trifluoromethyl)non-2-ene-1,5-dione?
The InChIKey is FLYPAQWTLGZDDT-ZRDIBKRKSA-N. The full InChI is InChI=1S/C16H15F3N2O2/c1-2-3-9-13(22)15(21-20)12(16(17,18)19)10-14(23)11-7-5-4-6-8-11/h4-8,10H,2-3,9H2,1H3/b12-10+.
What are the key properties of (E)-4-diazo-1-phenyl-3-(trifluoromethyl)non-2-ene-1,5-dione?
(E)-4-diazo-1-phenyl-3-(trifluoromethyl)non-2-ene-1,5-dione has a molecular weight of 324.30 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-diazo-1-phenyl-3-(trifluoromethyl)non-2-ene-1,5-dione is sourced from PubChem (CID 136775487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).