4,4,4-trifluorobut-2-ynyl 2-[bis(cyanomethyl)amino]-2-oxoacetate

C10H6F3N3O3 — CID 139567542

IUPAC4,4,4-trifluorobut-2-ynyl 2-[bis(cyanomethyl)amino]-2-oxoacetate
SMILESN#CCN(CC#N)C(=O)C(=O)OCC#CC(F)(F)F
InChIInChI=1S/C10H6F3N3O3/c11-10(12,13)2-1-7-19-9(18)8(17)16(5-3-14)6-4-15/h5-7H2
InChIKeyALWCMKCFCAHCGU-UHFFFAOYSA-N
MW273.17 g/mol
LogP-0.03
Rot. Bonds3

About 4,4,4-trifluorobut-2-ynyl 2-[bis(cyanomethyl)amino]-2-oxoacetate

4,4,4-trifluorobut-2-ynyl 2-[bis(cyanomethyl)amino]-2-oxoacetate (PubChem CID 139567542) has the molecular formula C10H6F3N3O3 and a molecular weight of 273.17 g/mol. Its IUPAC name is 4,4,4-trifluorobut-2-ynyl 2-[bis(cyanomethyl)amino]-2-oxoacetate.

Molecular Properties

Compound Name4,4,4-trifluorobut-2-ynyl 2-[bis(cyanomethyl)amino]-2-oxoacetate
PubChem CID139567542
Molecular FormulaC10H6F3N3O3
Molecular Weight273.17 g/mol
Exact Mass273.04
IUPAC Name4,4,4-trifluorobut-2-ynyl 2-[bis(cyanomethyl)amino]-2-oxoacetate
SMILESN#CCN(CC#N)C(=O)C(=O)OCC#CC(F)(F)F
InChIInChI=1S/C10H6F3N3O3/c11-10(12,13)2-1-7-19-9(18)8(17)16(5-3-14)6-4-15/h5-7H2
InChIKeyALWCMKCFCAHCGU-UHFFFAOYSA-N
XLogP-0.03
TPSA94.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 5-0.03
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobut-2-ynyl 2-[bis(cyanomethyl)amino]-2-oxoacetate?
The IUPAC name of 4,4,4-trifluorobut-2-ynyl 2-[bis(cyanomethyl)amino]-2-oxoacetate (CID 139567542) is 4,4,4-trifluorobut-2-ynyl 2-[bis(cyanomethyl)amino]-2-oxoacetate.
What is the SMILES notation for 4,4,4-trifluorobut-2-ynyl 2-[bis(cyanomethyl)amino]-2-oxoacetate?
The canonical SMILES for 4,4,4-trifluorobut-2-ynyl 2-[bis(cyanomethyl)amino]-2-oxoacetate is N#CCN(CC#N)C(=O)C(=O)OCC#CC(F)(F)F.
What is the InChIKey of 4,4,4-trifluorobut-2-ynyl 2-[bis(cyanomethyl)amino]-2-oxoacetate?
The InChIKey is ALWCMKCFCAHCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N3O3/c11-10(12,13)2-1-7-19-9(18)8(17)16(5-3-14)6-4-15/h5-7H2.
What are the key properties of 4,4,4-trifluorobut-2-ynyl 2-[bis(cyanomethyl)amino]-2-oxoacetate?
4,4,4-trifluorobut-2-ynyl 2-[bis(cyanomethyl)amino]-2-oxoacetate has a molecular weight of 273.17 g/mol, XLogP of -0.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobut-2-ynyl 2-[bis(cyanomethyl)amino]-2-oxoacetate is sourced from PubChem (CID 139567542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).