ethyl (2E)-2-(benzoylhydrazinylidene)-3,3,3-trifluoropropanoate

C12H11F3N2O3 — CID 134858691

IUPACethyl (2E)-2-(benzoylhydrazinylidene)-3,3,3-trifluoropropanoate
SMILESCCOC(=O)/C(=N\NC(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H11F3N2O3/c1-2-20-11(19)9(12(13,14)15)16-17-10(18)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,17,18)/b16-9+
InChIKeyJPSUHCYTMQNSMI-CXUHLZMHSA-N
MW288.23 g/mol
LogP1.90
Rot. Bonds4

About ethyl (2E)-2-(benzoylhydrazinylidene)-3,3,3-trifluoropropanoate

ethyl (2E)-2-(benzoylhydrazinylidene)-3,3,3-trifluoropropanoate (PubChem CID 134858691) has the molecular formula C12H11F3N2O3 and a molecular weight of 288.23 g/mol. Its IUPAC name is ethyl (2E)-2-(benzoylhydrazinylidene)-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl (2E)-2-(benzoylhydrazinylidene)-3,3,3-trifluoropropanoate
PubChem CID134858691
Molecular FormulaC12H11F3N2O3
Molecular Weight288.23 g/mol
Exact Mass288.07
IUPAC Nameethyl (2E)-2-(benzoylhydrazinylidene)-3,3,3-trifluoropropanoate
SMILESCCOC(=O)/C(=N\NC(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H11F3N2O3/c1-2-20-11(19)9(12(13,14)15)16-17-10(18)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,17,18)/b16-9+
InChIKeyJPSUHCYTMQNSMI-CXUHLZMHSA-N
XLogP1.90
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Benzoic acid, 2-(1-methylethylidene)hydrazide
CID 18868
Benzoic acid, (1-carboxyethylidene)hydrazide
CID 5399093
2-fluoro-N-(heptan-4-ylideneamino)benzamide
CID 3470873
(2Z)-2-[(Phenylformamido)imino]propanoic acid
CID 5360813
3-fluoro-N'-[(2E,3E)-4-(2-fluorophenyl)but-3-en-2-ylidene]benzohydrazide
CID 9597241
ethyl (3Z)-2-ethyl-3-[(3-methylbenzoyl)hydrazinylidene]butanoate
CID 6054754
N-(propan-2-ylideneamino)-4-(trifluoromethyl)benzamide
CID 13331297
N-(cyclohexylideneamino)-4-(trifluoromethyl)benzamide
CID 145977472
N-(cyclopentylideneamino)-4-(trifluoromethyl)benzamide
CID 145978623
Ethyl 2-[2-(2,4-difluorobenzoyl)hydrazinyl]acetate
CID 172440438
Propanoic acid, 2-(benzoylimino)-3,3,3-trifluoro-, methyl ester
CID 14687561
Butanoic acid, 3-(2,6-difluorobenzoylhydrazino)-2-hydroximino-, ethyl ester
CID 135404100

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(benzoylhydrazinylidene)-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl (2E)-2-(benzoylhydrazinylidene)-3,3,3-trifluoropropanoate (CID 134858691) is ethyl (2E)-2-(benzoylhydrazinylidene)-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl (2E)-2-(benzoylhydrazinylidene)-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl (2E)-2-(benzoylhydrazinylidene)-3,3,3-trifluoropropanoate is CCOC(=O)/C(=N\NC(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl (2E)-2-(benzoylhydrazinylidene)-3,3,3-trifluoropropanoate?
The InChIKey is JPSUHCYTMQNSMI-CXUHLZMHSA-N. The full InChI is InChI=1S/C12H11F3N2O3/c1-2-20-11(19)9(12(13,14)15)16-17-10(18)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,17,18)/b16-9+.
What are the key properties of ethyl (2E)-2-(benzoylhydrazinylidene)-3,3,3-trifluoropropanoate?
ethyl (2E)-2-(benzoylhydrazinylidene)-3,3,3-trifluoropropanoate has a molecular weight of 288.23 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(benzoylhydrazinylidene)-3,3,3-trifluoropropanoate is sourced from PubChem (CID 134858691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).