4-oxo-4-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]but-2-enoic acid

C12H9F3N2O4 — CID 123154414

IUPAC4-oxo-4-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]but-2-enoic acid
SMILESO=C(O)C=CC(=O)NNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H9F3N2O4/c13-12(14,15)8-3-1-7(2-4-8)11(21)17-16-9(18)5-6-10(19)20/h1-6H,(H,16,18)(H,17,21)(H,19,20)
InChIKeyBNPVHTHNCLKSID-UHFFFAOYSA-N
MW302.21 g/mol
LogP1.11
Rot. Bonds3

About 4-oxo-4-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]but-2-enoic acid

4-oxo-4-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]but-2-enoic acid (PubChem CID 123154414) has the molecular formula C12H9F3N2O4 and a molecular weight of 302.21 g/mol. Its IUPAC name is 4-oxo-4-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]but-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]but-2-enoic acid
PubChem CID123154414
Molecular FormulaC12H9F3N2O4
Molecular Weight302.21 g/mol
Exact Mass302.05
IUPAC Name4-oxo-4-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]but-2-enoic acid
SMILESO=C(O)C=CC(=O)NNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H9F3N2O4/c13-12(14,15)8-3-1-7(2-4-8)11(21)17-16-9(18)5-6-10(19)20/h1-6H,(H,16,18)(H,17,21)(H,19,20)
InChIKeyBNPVHTHNCLKSID-UHFFFAOYSA-N
XLogP1.11
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-oxo-N-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-4-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]but-2-enamide;(Z)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]pent-2-enoic acid
CID 157214105
4-oxo-4-[2-[4-(propanoylamino)benzoyl]hydrazinyl]but-2-enoic acid
CID 3374526
(E)-4-oxo-4-[2-(4-phenylmethoxybenzoyl)hydrazinyl]but-2-enoic acid
CID 6234104
(E)-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]but-2-enoic acid
CID 60941499
N'-(4-methoxybenzoyl)-4-(trifluoromethyl)benzohydrazide
CID 2548088
5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 76533381
N'-tert-butyl-4-(trifluoromethyl)benzohydrazide
CID 141237629
4-[[[4-(trifluoromethyl)benzoyl]amino]sulfamoyl]benzoic acid
CID 155949885
4-tert-butyl-N'-[(E)-3-phenylprop-2-enoyl]benzohydrazide
CID 923514
2-chloro-N'-[4-(trifluoromethyl)benzoyl]benzohydrazide
CID 35932014
tert-butyl N-[[4-(trifluoromethyl)benzoyl]amino]carbamate
CID 11449558
4-oxo-4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]but-2-enoic acid
CID 4161286

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]but-2-enoic acid?
The IUPAC name of 4-oxo-4-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]but-2-enoic acid (CID 123154414) is 4-oxo-4-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]but-2-enoic acid.
What is the SMILES notation for 4-oxo-4-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]but-2-enoic acid?
The canonical SMILES for 4-oxo-4-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]but-2-enoic acid is O=C(O)C=CC(=O)NNC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-oxo-4-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]but-2-enoic acid?
The InChIKey is BNPVHTHNCLKSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O4/c13-12(14,15)8-3-1-7(2-4-8)11(21)17-16-9(18)5-6-10(19)20/h1-6H,(H,16,18)(H,17,21)(H,19,20).
What are the key properties of 4-oxo-4-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]but-2-enoic acid?
4-oxo-4-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]but-2-enoic acid has a molecular weight of 302.21 g/mol, XLogP of 1.11, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]but-2-enoic acid is sourced from PubChem (CID 123154414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).