2-methyl-2-[4-(trifluoromethyl)pyrimidin-5-yl]propanal

C9H9F3N2O — CID 174424298

IUPAC2-methyl-2-[4-(trifluoromethyl)pyrimidin-5-yl]propanal
SMILESCC(C)(C=O)c1cncnc1C(F)(F)F
InChIInChI=1S/C9H9F3N2O/c1-8(2,4-15)6-3-13-5-14-7(6)9(10,11)12/h3-5H,1-2H3
InChIKeyZQCMYJPUUGHKEY-UHFFFAOYSA-N
MW218.18 g/mol
LogP1.97
Rot. Bonds2

About 2-methyl-2-[4-(trifluoromethyl)pyrimidin-5-yl]propanal

2-methyl-2-[4-(trifluoromethyl)pyrimidin-5-yl]propanal (PubChem CID 174424298) has the molecular formula C9H9F3N2O and a molecular weight of 218.18 g/mol. Its IUPAC name is 2-methyl-2-[4-(trifluoromethyl)pyrimidin-5-yl]propanal.

Molecular Properties

Compound Name2-methyl-2-[4-(trifluoromethyl)pyrimidin-5-yl]propanal
PubChem CID174424298
Molecular FormulaC9H9F3N2O
Molecular Weight218.18 g/mol
Exact Mass218.07
IUPAC Name2-methyl-2-[4-(trifluoromethyl)pyrimidin-5-yl]propanal
SMILESCC(C)(C=O)c1cncnc1C(F)(F)F
InChIInChI=1S/C9H9F3N2O/c1-8(2,4-15)6-3-13-5-14-7(6)9(10,11)12/h3-5H,1-2H3
InChIKeyZQCMYJPUUGHKEY-UHFFFAOYSA-N
XLogP1.97
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.18
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(trifluoromethyl)pyrimidin-5-yl]propanal?
The IUPAC name of 2-methyl-2-[4-(trifluoromethyl)pyrimidin-5-yl]propanal (CID 174424298) is 2-methyl-2-[4-(trifluoromethyl)pyrimidin-5-yl]propanal.
What is the SMILES notation for 2-methyl-2-[4-(trifluoromethyl)pyrimidin-5-yl]propanal?
The canonical SMILES for 2-methyl-2-[4-(trifluoromethyl)pyrimidin-5-yl]propanal is CC(C)(C=O)c1cncnc1C(F)(F)F.
What is the InChIKey of 2-methyl-2-[4-(trifluoromethyl)pyrimidin-5-yl]propanal?
The InChIKey is ZQCMYJPUUGHKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O/c1-8(2,4-15)6-3-13-5-14-7(6)9(10,11)12/h3-5H,1-2H3.
What are the key properties of 2-methyl-2-[4-(trifluoromethyl)pyrimidin-5-yl]propanal?
2-methyl-2-[4-(trifluoromethyl)pyrimidin-5-yl]propanal has a molecular weight of 218.18 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(trifluoromethyl)pyrimidin-5-yl]propanal is sourced from PubChem (CID 174424298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).