3-[5-(trifluoromethoxy)pyrimidin-2-yl]propanal

C8H7F3N2O2 — CID 154929048

IUPAC3-[5-(trifluoromethoxy)pyrimidin-2-yl]propanal
SMILESO=CCCc1ncc(OC(F)(F)F)cn1
InChIInChI=1S/C8H7F3N2O2/c9-8(10,11)15-6-4-12-7(13-5-6)2-1-3-14/h3-5H,1-2H2
InChIKeyNSTHXFMUWKQWBL-UHFFFAOYSA-N
MW220.15 g/mol
LogP1.51
Rot. Bonds4

About 3-[5-(trifluoromethoxy)pyrimidin-2-yl]propanal

3-[5-(trifluoromethoxy)pyrimidin-2-yl]propanal (PubChem CID 154929048) has the molecular formula C8H7F3N2O2 and a molecular weight of 220.15 g/mol. Its IUPAC name is 3-[5-(trifluoromethoxy)pyrimidin-2-yl]propanal.

Molecular Properties

Compound Name3-[5-(trifluoromethoxy)pyrimidin-2-yl]propanal
PubChem CID154929048
Molecular FormulaC8H7F3N2O2
Molecular Weight220.15 g/mol
Exact Mass220.05
IUPAC Name3-[5-(trifluoromethoxy)pyrimidin-2-yl]propanal
SMILESO=CCCc1ncc(OC(F)(F)F)cn1
InChIInChI=1S/C8H7F3N2O2/c9-8(10,11)15-6-4-12-7(13-5-6)2-1-3-14/h3-5H,1-2H2
InChIKeyNSTHXFMUWKQWBL-UHFFFAOYSA-N
XLogP1.51
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.15
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(trifluoromethoxy)pyrimidin-2-yl]propanal?
The IUPAC name of 3-[5-(trifluoromethoxy)pyrimidin-2-yl]propanal (CID 154929048) is 3-[5-(trifluoromethoxy)pyrimidin-2-yl]propanal.
What is the SMILES notation for 3-[5-(trifluoromethoxy)pyrimidin-2-yl]propanal?
The canonical SMILES for 3-[5-(trifluoromethoxy)pyrimidin-2-yl]propanal is O=CCCc1ncc(OC(F)(F)F)cn1.
What is the InChIKey of 3-[5-(trifluoromethoxy)pyrimidin-2-yl]propanal?
The InChIKey is NSTHXFMUWKQWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O2/c9-8(10,11)15-6-4-12-7(13-5-6)2-1-3-14/h3-5H,1-2H2.
What are the key properties of 3-[5-(trifluoromethoxy)pyrimidin-2-yl]propanal?
3-[5-(trifluoromethoxy)pyrimidin-2-yl]propanal has a molecular weight of 220.15 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(trifluoromethoxy)pyrimidin-2-yl]propanal is sourced from PubChem (CID 154929048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).