2,3,3-trifluoroprop-2-enyl 2-[bis(cyanomethyl)amino]-2-oxoacetate

C9H6F3N3O3 — CID 139567572

IUPAC2,3,3-trifluoroprop-2-enyl 2-[bis(cyanomethyl)amino]-2-oxoacetate
SMILESN#CCN(CC#N)C(=O)C(=O)OCC(F)=C(F)F
InChIInChI=1S/C9H6F3N3O3/c10-6(7(11)12)5-18-9(17)8(16)15(3-1-13)4-2-14/h3-5H2
InChIKeyIWCKLMPPDVTORC-UHFFFAOYSA-N
MW261.16 g/mol
LogP0.48
Rot. Bonds4

About 2,3,3-trifluoroprop-2-enyl 2-[bis(cyanomethyl)amino]-2-oxoacetate

2,3,3-trifluoroprop-2-enyl 2-[bis(cyanomethyl)amino]-2-oxoacetate (PubChem CID 139567572) has the molecular formula C9H6F3N3O3 and a molecular weight of 261.16 g/mol. Its IUPAC name is 2,3,3-trifluoroprop-2-enyl 2-[bis(cyanomethyl)amino]-2-oxoacetate.

Molecular Properties

Compound Name2,3,3-trifluoroprop-2-enyl 2-[bis(cyanomethyl)amino]-2-oxoacetate
PubChem CID139567572
Molecular FormulaC9H6F3N3O3
Molecular Weight261.16 g/mol
Exact Mass261.04
IUPAC Name2,3,3-trifluoroprop-2-enyl 2-[bis(cyanomethyl)amino]-2-oxoacetate
SMILESN#CCN(CC#N)C(=O)C(=O)OCC(F)=C(F)F
InChIInChI=1S/C9H6F3N3O3/c10-6(7(11)12)5-18-9(17)8(16)15(3-1-13)4-2-14/h3-5H2
InChIKeyIWCKLMPPDVTORC-UHFFFAOYSA-N
XLogP0.48
TPSA94.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.16
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,3-trifluoroprop-2-enyl 2-[bis(cyanomethyl)amino]-2-oxoacetate?
The IUPAC name of 2,3,3-trifluoroprop-2-enyl 2-[bis(cyanomethyl)amino]-2-oxoacetate (CID 139567572) is 2,3,3-trifluoroprop-2-enyl 2-[bis(cyanomethyl)amino]-2-oxoacetate.
What is the SMILES notation for 2,3,3-trifluoroprop-2-enyl 2-[bis(cyanomethyl)amino]-2-oxoacetate?
The canonical SMILES for 2,3,3-trifluoroprop-2-enyl 2-[bis(cyanomethyl)amino]-2-oxoacetate is N#CCN(CC#N)C(=O)C(=O)OCC(F)=C(F)F.
What is the InChIKey of 2,3,3-trifluoroprop-2-enyl 2-[bis(cyanomethyl)amino]-2-oxoacetate?
The InChIKey is IWCKLMPPDVTORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O3/c10-6(7(11)12)5-18-9(17)8(16)15(3-1-13)4-2-14/h3-5H2.
What are the key properties of 2,3,3-trifluoroprop-2-enyl 2-[bis(cyanomethyl)amino]-2-oxoacetate?
2,3,3-trifluoroprop-2-enyl 2-[bis(cyanomethyl)amino]-2-oxoacetate has a molecular weight of 261.16 g/mol, XLogP of 0.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trifluoroprop-2-enyl 2-[bis(cyanomethyl)amino]-2-oxoacetate is sourced from PubChem (CID 139567572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).