ethyl N-[4-(trifluoromethyl)benzoyl]ethanehydrazonate

C12H13F3N2O2 — CID 3787588

IUPACethyl N-[4-(trifluoromethyl)benzoyl]ethanehydrazonate
SMILESCCOC(C)=NNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3N2O2/c1-3-19-8(2)16-17-11(18)9-4-6-10(7-5-9)12(13,14)15/h4-7H,3H2,1-2H3,(H,17,18)
InChIKeyGPERAPHAUXRALL-UHFFFAOYSA-N
MW274.24 g/mol
LogP2.81
Rot. Bonds3

About ethyl N-[4-(trifluoromethyl)benzoyl]ethanehydrazonate

ethyl N-[4-(trifluoromethyl)benzoyl]ethanehydrazonate (PubChem CID 3787588) has the molecular formula C12H13F3N2O2 and a molecular weight of 274.24 g/mol. Its IUPAC name is ethyl N-[4-(trifluoromethyl)benzoyl]ethanehydrazonate.

Molecular Properties

Compound Nameethyl N-[4-(trifluoromethyl)benzoyl]ethanehydrazonate
PubChem CID3787588
Molecular FormulaC12H13F3N2O2
Molecular Weight274.24 g/mol
Exact Mass274.09
IUPAC Nameethyl N-[4-(trifluoromethyl)benzoyl]ethanehydrazonate
SMILESCCOC(C)=NNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3N2O2/c1-3-19-8(2)16-17-11(18)9-4-6-10(7-5-9)12(13,14)15/h4-7H,3H2,1-2H3,(H,17,18)
InChIKeyGPERAPHAUXRALL-UHFFFAOYSA-N
XLogP2.81
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-2-[[3,5-bis(trifluoromethyl)benzoyl]hydrazinylidene]propanoate
CID 142705383
ethyl 2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
CID 129319443
ethyl (2E)-3-methyl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoate
CID 86633237
3-iodo-4-methyl-N-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]benzamide
CID 164621332
ethyl 2,2-difluoro-2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]acetate
CID 142688452
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7505912
N-[(Z)-1-thiophen-2-ylethylideneamino]-4-(trifluoromethyl)benzamide
CID 6382408
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
ethyl (3S)-3-methyl-2,4-dioxo-4-[4-(trifluoromethyl)phenyl]butanoate
CID 98044853
ethyl 2,3-dibromo-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 54144529
ethyl 4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-enoate
CID 169091906
4-fluoro-N-(propan-2-ylideneamino)benzamide
CID 847533

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-(trifluoromethyl)benzoyl]ethanehydrazonate?
The IUPAC name of ethyl N-[4-(trifluoromethyl)benzoyl]ethanehydrazonate (CID 3787588) is ethyl N-[4-(trifluoromethyl)benzoyl]ethanehydrazonate.
What is the SMILES notation for ethyl N-[4-(trifluoromethyl)benzoyl]ethanehydrazonate?
The canonical SMILES for ethyl N-[4-(trifluoromethyl)benzoyl]ethanehydrazonate is CCOC(C)=NNC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl N-[4-(trifluoromethyl)benzoyl]ethanehydrazonate?
The InChIKey is GPERAPHAUXRALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2/c1-3-19-8(2)16-17-11(18)9-4-6-10(7-5-9)12(13,14)15/h4-7H,3H2,1-2H3,(H,17,18).
What are the key properties of ethyl N-[4-(trifluoromethyl)benzoyl]ethanehydrazonate?
ethyl N-[4-(trifluoromethyl)benzoyl]ethanehydrazonate has a molecular weight of 274.24 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-(trifluoromethyl)benzoyl]ethanehydrazonate is sourced from PubChem (CID 3787588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).