methyl 2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]butanoate

C12H11Cl2F3N2O2 — CID 169209861

IUPACmethyl 2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]butanoate
SMILESCCC(=NNc1c(Cl)cc(C(F)(F)F)cc1Cl)C(=O)OC
InChIInChI=1S/C12H11Cl2F3N2O2/c1-3-9(11(20)21-2)18-19-10-7(13)4-6(5-8(10)14)12(15,16)17/h4-5,19H,3H2,1-2H3
InChIKeyLEPLVAJQSJDBDG-UHFFFAOYSA-N
MW343.13 g/mol
LogP4.36
Rot. Bonds4

About methyl 2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]butanoate

methyl 2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]butanoate (PubChem CID 169209861) has the molecular formula C12H11Cl2F3N2O2 and a molecular weight of 343.13 g/mol. Its IUPAC name is methyl 2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]butanoate.

Molecular Properties

Compound Namemethyl 2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]butanoate
PubChem CID169209861
Molecular FormulaC12H11Cl2F3N2O2
Molecular Weight343.13 g/mol
Exact Mass342.01
IUPAC Namemethyl 2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]butanoate
SMILESCCC(=NNc1c(Cl)cc(C(F)(F)F)cc1Cl)C(=O)OC
InChIInChI=1S/C12H11Cl2F3N2O2/c1-3-9(11(20)21-2)18-19-10-7(13)4-6(5-8(10)14)12(15,16)17/h4-5,19H,3H2,1-2H3
InChIKeyLEPLVAJQSJDBDG-UHFFFAOYSA-N
XLogP4.36
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.13
LogP ≤ 54.36
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

methyl 2-cyano-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 72791009
methyl (2Z)-2-[(3-bromo-4-chlorophenyl)hydrazinylidene]butanoate
CID 156758686
(1Z)-2,2-dichloro-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1-methylcyclopropane-1-carbohydrazonoyl chloride
CID 58669717
(1Z)-4-cyano-N-[2,6-dichloro-4-(trifluoromethyl)anilino]benzenecarboximidoyl cyanide
CID 18471601
2-[2-chloro-6-methoxy-4-(trifluoromethyl)phenyl]acetic acid
CID 117424974
N-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 134828491
methyl (2Z)-2-[[2-chloro-5-(trifluoromethyl)phenyl]hydrazinylidene]-2-cyanoacetate
CID 138395565
(1Z)-4-cyano-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]benzenecarbohydrazonoyl chloride
CID 18471607
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methylhydrazine
CID 142056538
methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-2-oxoacetate
CID 116700746
N-[2-chloro-6-methyl-4-(trifluoromethyl)anilino]-N'-ethyl-2-methylpropanimidamide
CID 143348045
chloroethane;[2,6-dichloro-4-(trifluoromethyl)phenyl] 2-hydrazinylideneacetate
CID 157203688

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]butanoate?
The IUPAC name of methyl 2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]butanoate (CID 169209861) is methyl 2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]butanoate.
What is the SMILES notation for methyl 2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]butanoate?
The canonical SMILES for methyl 2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]butanoate is CCC(=NNc1c(Cl)cc(C(F)(F)F)cc1Cl)C(=O)OC.
What is the InChIKey of methyl 2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]butanoate?
The InChIKey is LEPLVAJQSJDBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2F3N2O2/c1-3-9(11(20)21-2)18-19-10-7(13)4-6(5-8(10)14)12(15,16)17/h4-5,19H,3H2,1-2H3.
What are the key properties of methyl 2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]butanoate?
methyl 2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]butanoate has a molecular weight of 343.13 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]butanoate is sourced from PubChem (CID 169209861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).