ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]ethanehydrazonate

C11H12BrF3N2O — CID 70376561

IUPACethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]ethanehydrazonate
SMILESCCOC(=NN)C(Br)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H12BrF3N2O/c1-2-18-10(17-16)9(12)7-4-3-5-8(6-7)11(13,14)15/h3-6,9H,2,16H2,1H3
InChIKeyWBHRTFBSTVVKJR-UHFFFAOYSA-N
MW325.13 g/mol
LogP3.45
Rot. Bonds3

About ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]ethanehydrazonate

ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]ethanehydrazonate (PubChem CID 70376561) has the molecular formula C11H12BrF3N2O and a molecular weight of 325.13 g/mol. Its IUPAC name is ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]ethanehydrazonate.

Molecular Properties

Compound Nameethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]ethanehydrazonate
PubChem CID70376561
Molecular FormulaC11H12BrF3N2O
Molecular Weight325.13 g/mol
Exact Mass324.01
IUPAC Nameethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]ethanehydrazonate
SMILESCCOC(=NN)C(Br)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H12BrF3N2O/c1-2-18-10(17-16)9(12)7-4-3-5-8(6-7)11(13,14)15/h3-6,9H,2,16H2,1H3
InChIKeyWBHRTFBSTVVKJR-UHFFFAOYSA-N
XLogP3.45
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.13
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate
CID 12717579
1-bromo-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 59713016
ethyl 2-hydroxy-3-[3-(trifluoromethyl)phenyl]butanoate
CID 66290861
ethyl 2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoate
CID 60723433
ethyl 2-nitro-2-[3-(trifluoromethyl)phenyl]acetate
CID 57327400
ethyl 2-[1-[3-(trifluoromethyl)phenyl]ethylamino]propanoate
CID 61498388
1-amino-4,4-dimethyl-2-[3-(trifluoromethyl)phenyl]pentan-3-ol
CID 65190090
1-amino-4,4-dimethyl-2-[3-(trifluoromethyl)phenyl]hexan-3-ol
CID 65190191
ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate;ethyl 2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetate;4-(trifluoromethyl)phenol;2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 160891902
methyl 4-amino-3-[3-(trifluoromethyl)phenyl]hexanoate
CID 66096264
ethyl 2-[3-(2-fluoropropan-2-yl)phenyl]-2-hydroxyacetate
CID 117353293
3-amino-2-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 57455752

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]ethanehydrazonate?
The IUPAC name of ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]ethanehydrazonate (CID 70376561) is ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]ethanehydrazonate.
What is the SMILES notation for ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]ethanehydrazonate?
The canonical SMILES for ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]ethanehydrazonate is CCOC(=NN)C(Br)c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]ethanehydrazonate?
The InChIKey is WBHRTFBSTVVKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3N2O/c1-2-18-10(17-16)9(12)7-4-3-5-8(6-7)11(13,14)15/h3-6,9H,2,16H2,1H3.
What are the key properties of ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]ethanehydrazonate?
ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]ethanehydrazonate has a molecular weight of 325.13 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]ethanehydrazonate is sourced from PubChem (CID 70376561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).