methyl 3,3,3-trifluoro-2-pyrimidin-2-yliminopropanoate

C8H6F3N3O2 — CID 125474533

IUPACmethyl 3,3,3-trifluoro-2-pyrimidin-2-yliminopropanoate
SMILESCOC(=O)C(=Nc1ncccn1)C(F)(F)F
InChIInChI=1S/C8H6F3N3O2/c1-16-6(15)5(8(9,10)11)14-7-12-3-2-4-13-7/h2-4H,1H3
InChIKeyAJVCWSYBFPEGCT-UHFFFAOYSA-N
MW233.15 g/mol
LogP1.28
Rot. Bonds2

About methyl 3,3,3-trifluoro-2-pyrimidin-2-yliminopropanoate

methyl 3,3,3-trifluoro-2-pyrimidin-2-yliminopropanoate (PubChem CID 125474533) has the molecular formula C8H6F3N3O2 and a molecular weight of 233.15 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-pyrimidin-2-yliminopropanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-pyrimidin-2-yliminopropanoate
PubChem CID125474533
Molecular FormulaC8H6F3N3O2
Molecular Weight233.15 g/mol
Exact Mass233.04
IUPAC Namemethyl 3,3,3-trifluoro-2-pyrimidin-2-yliminopropanoate
SMILESCOC(=O)C(=Nc1ncccn1)C(F)(F)F
InChIInChI=1S/C8H6F3N3O2/c1-16-6(15)5(8(9,10)11)14-7-12-3-2-4-13-7/h2-4H,1H3
InChIKeyAJVCWSYBFPEGCT-UHFFFAOYSA-N
XLogP1.28
TPSA64.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.15
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-pyrimidin-2-yliminopropanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-pyrimidin-2-yliminopropanoate (CID 125474533) is methyl 3,3,3-trifluoro-2-pyrimidin-2-yliminopropanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-pyrimidin-2-yliminopropanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-pyrimidin-2-yliminopropanoate is COC(=O)C(=Nc1ncccn1)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-pyrimidin-2-yliminopropanoate?
The InChIKey is AJVCWSYBFPEGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N3O2/c1-16-6(15)5(8(9,10)11)14-7-12-3-2-4-13-7/h2-4H,1H3.
What are the key properties of methyl 3,3,3-trifluoro-2-pyrimidin-2-yliminopropanoate?
methyl 3,3,3-trifluoro-2-pyrimidin-2-yliminopropanoate has a molecular weight of 233.15 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-pyrimidin-2-yliminopropanoate is sourced from PubChem (CID 125474533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).