ethyl (2E)-2-[[3,5-bis(trifluoromethyl)benzoyl]hydrazinylidene]propanoate

C14H12F6N2O3 — CID 142705383

IUPACethyl (2E)-2-[[3,5-bis(trifluoromethyl)benzoyl]hydrazinylidene]propanoate
SMILESCCOC(=O)/C(C)=N/NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H12F6N2O3/c1-3-25-12(24)7(2)21-22-11(23)8-4-9(13(15,16)17)6-10(5-8)14(18,19)20/h4-6H,3H2,1-2H3,(H,22,23)/b21-7+
InChIKeyXGWNDRXCHUBEHH-QPSGOUHRSA-N
MW370.25 g/mol
LogP3.39
Rot. Bonds4

About ethyl (2E)-2-[[3,5-bis(trifluoromethyl)benzoyl]hydrazinylidene]propanoate

ethyl (2E)-2-[[3,5-bis(trifluoromethyl)benzoyl]hydrazinylidene]propanoate (PubChem CID 142705383) has the molecular formula C14H12F6N2O3 and a molecular weight of 370.25 g/mol. Its IUPAC name is ethyl (2E)-2-[[3,5-bis(trifluoromethyl)benzoyl]hydrazinylidene]propanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[[3,5-bis(trifluoromethyl)benzoyl]hydrazinylidene]propanoate
PubChem CID142705383
Molecular FormulaC14H12F6N2O3
Molecular Weight370.25 g/mol
Exact Mass370.08
IUPAC Nameethyl (2E)-2-[[3,5-bis(trifluoromethyl)benzoyl]hydrazinylidene]propanoate
SMILESCCOC(=O)/C(C)=N/NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H12F6N2O3/c1-3-25-12(24)7(2)21-22-11(23)8-4-9(13(15,16)17)6-10(5-8)14(18,19)20/h4-6H,3H2,1-2H3,(H,22,23)/b21-7+
InChIKeyXGWNDRXCHUBEHH-QPSGOUHRSA-N
XLogP3.39
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.25
LogP ≤ 53.39
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

ethyl N-[4-(trifluoromethyl)benzoyl]ethanehydrazonate
CID 3787588
diethyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propanedioate
CID 33240327
ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 76738963
ethyl 3-[(2E)-2-(1-ethoxy-1-oxopropan-2-ylidene)hydrazinyl]-3-oxopropanoate
CID 87585640
ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropanoate
CID 18370574
ethyl 3-[3,5-bis(trifluoromethyl)anilino]-2-nitroprop-2-enoate
CID 3811461
ethyl (2E)-2-[(1-phenacylpyridin-1-ium-4-carbonyl)hydrazinylidene]propanoate bromide
CID 21176974
ethyl (2Z,3Z)-2-hydroxyimino-3-(pyridine-4-carbonylhydrazinylidene)butanoate
CID 135580762
methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylpentanoate
CID 112791620
ethyl (2E)-2-[(4-tert-butylphenyl)hydrazinylidene]propanoate
CID 5377178
ethyl 3-chloro-5-(trifluoromethyl)benzoate
CID 46311318
ethyl (2E)-2-[[2-(2,2-dimethylpropyl)-4-fluorophenyl]hydrazinylidene]propanoate
CID 146363539

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[[3,5-bis(trifluoromethyl)benzoyl]hydrazinylidene]propanoate?
The IUPAC name of ethyl (2E)-2-[[3,5-bis(trifluoromethyl)benzoyl]hydrazinylidene]propanoate (CID 142705383) is ethyl (2E)-2-[[3,5-bis(trifluoromethyl)benzoyl]hydrazinylidene]propanoate.
What is the SMILES notation for ethyl (2E)-2-[[3,5-bis(trifluoromethyl)benzoyl]hydrazinylidene]propanoate?
The canonical SMILES for ethyl (2E)-2-[[3,5-bis(trifluoromethyl)benzoyl]hydrazinylidene]propanoate is CCOC(=O)/C(C)=N/NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl (2E)-2-[[3,5-bis(trifluoromethyl)benzoyl]hydrazinylidene]propanoate?
The InChIKey is XGWNDRXCHUBEHH-QPSGOUHRSA-N. The full InChI is InChI=1S/C14H12F6N2O3/c1-3-25-12(24)7(2)21-22-11(23)8-4-9(13(15,16)17)6-10(5-8)14(18,19)20/h4-6H,3H2,1-2H3,(H,22,23)/b21-7+.
What are the key properties of ethyl (2E)-2-[[3,5-bis(trifluoromethyl)benzoyl]hydrazinylidene]propanoate?
ethyl (2E)-2-[[3,5-bis(trifluoromethyl)benzoyl]hydrazinylidene]propanoate has a molecular weight of 370.25 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[[3,5-bis(trifluoromethyl)benzoyl]hydrazinylidene]propanoate is sourced from PubChem (CID 142705383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).