methyl 2-formyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate

C10H9F3N2O3 — CID 123218852

IUPACmethyl 2-formyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate
SMILESCOC(=O)C(C=O)Cc1cnc(C(F)(F)F)nc1
InChIInChI=1S/C10H9F3N2O3/c1-18-8(17)7(5-16)2-6-3-14-9(15-4-6)10(11,12)13/h3-5,7H,2H2,1H3
InChIKeyMWRZMCZECHYMMY-UHFFFAOYSA-N
MW262.19 g/mol
LogP1.03
Rot. Bonds4

About methyl 2-formyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate

methyl 2-formyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate (PubChem CID 123218852) has the molecular formula C10H9F3N2O3 and a molecular weight of 262.19 g/mol. Its IUPAC name is methyl 2-formyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-formyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate
PubChem CID123218852
Molecular FormulaC10H9F3N2O3
Molecular Weight262.19 g/mol
Exact Mass262.06
IUPAC Namemethyl 2-formyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate
SMILESCOC(=O)C(C=O)Cc1cnc(C(F)(F)F)nc1
InChIInChI=1S/C10H9F3N2O3/c1-18-8(17)7(5-16)2-6-3-14-9(15-4-6)10(11,12)13/h3-5,7H,2H2,1H3
InChIKeyMWRZMCZECHYMMY-UHFFFAOYSA-N
XLogP1.03
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.19
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 2-formyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-formyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate?
The IUPAC name of methyl 2-formyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate (CID 123218852) is methyl 2-formyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate.
What is the SMILES notation for methyl 2-formyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate?
The canonical SMILES for methyl 2-formyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate is COC(=O)C(C=O)Cc1cnc(C(F)(F)F)nc1.
What is the InChIKey of methyl 2-formyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate?
The InChIKey is MWRZMCZECHYMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O3/c1-18-8(17)7(5-16)2-6-3-14-9(15-4-6)10(11,12)13/h3-5,7H,2H2,1H3.
What are the key properties of methyl 2-formyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate?
methyl 2-formyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate has a molecular weight of 262.19 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-formyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate is sourced from PubChem (CID 123218852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).