dimethyl 3,4,6-trifluoro-5-hydrazinylbenzene-1,2-dicarboxylate

C10H9F3N2O4 — CID 45140711

IUPACdimethyl 3,4,6-trifluoro-5-hydrazinylbenzene-1,2-dicarboxylate
SMILESCOC(=O)c1c(F)c(F)c(NN)c(F)c1C(=O)OC
InChIInChI=1S/C10H9F3N2O4/c1-18-9(16)3-4(10(17)19-2)6(12)8(15-14)7(13)5(3)11/h15H,14H2,1-2H3
InChIKeyDHIYVNBGGNZUKI-UHFFFAOYSA-N
MW278.19 g/mol
LogP0.96
Rot. Bonds3

About dimethyl 3,4,6-trifluoro-5-hydrazinylbenzene-1,2-dicarboxylate

dimethyl 3,4,6-trifluoro-5-hydrazinylbenzene-1,2-dicarboxylate (PubChem CID 45140711) has the molecular formula C10H9F3N2O4 and a molecular weight of 278.19 g/mol. Its IUPAC name is dimethyl 3,4,6-trifluoro-5-hydrazinylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,4,6-trifluoro-5-hydrazinylbenzene-1,2-dicarboxylate
PubChem CID45140711
Molecular FormulaC10H9F3N2O4
Molecular Weight278.19 g/mol
Exact Mass278.05
IUPAC Namedimethyl 3,4,6-trifluoro-5-hydrazinylbenzene-1,2-dicarboxylate
SMILESCOC(=O)c1c(F)c(F)c(NN)c(F)c1C(=O)OC
InChIInChI=1S/C10H9F3N2O4/c1-18-9(16)3-4(10(17)19-2)6(12)8(15-14)7(13)5(3)11/h15H,14H2,1-2H3
InChIKeyDHIYVNBGGNZUKI-UHFFFAOYSA-N
XLogP0.96
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3,4,6-trifluoro-5-hydrazinylbenzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 3,4,6-trifluoro-5-hydrazinylbenzene-1,2-dicarboxylate (CID 45140711) is dimethyl 3,4,6-trifluoro-5-hydrazinylbenzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3,4,6-trifluoro-5-hydrazinylbenzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3,4,6-trifluoro-5-hydrazinylbenzene-1,2-dicarboxylate is COC(=O)c1c(F)c(F)c(NN)c(F)c1C(=O)OC.
What is the InChIKey of dimethyl 3,4,6-trifluoro-5-hydrazinylbenzene-1,2-dicarboxylate?
The InChIKey is DHIYVNBGGNZUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O4/c1-18-9(16)3-4(10(17)19-2)6(12)8(15-14)7(13)5(3)11/h15H,14H2,1-2H3.
What are the key properties of dimethyl 3,4,6-trifluoro-5-hydrazinylbenzene-1,2-dicarboxylate?
dimethyl 3,4,6-trifluoro-5-hydrazinylbenzene-1,2-dicarboxylate has a molecular weight of 278.19 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,4,6-trifluoro-5-hydrazinylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 45140711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).