2-[2-methoxy-4-(trifluoromethyl)pyrimidin-5-yl]acetaldehyde

C8H7F3N2O2 — CID 83889193

IUPAC2-[2-methoxy-4-(trifluoromethyl)pyrimidin-5-yl]acetaldehyde
SMILESCOc1ncc(CC=O)c(C(F)(F)F)n1
InChIInChI=1S/C8H7F3N2O2/c1-15-7-12-4-5(2-3-14)6(13-7)8(9,10)11/h3-4H,2H2,1H3
InChIKeyVVNBMUQUMJKMRE-UHFFFAOYSA-N
MW220.15 g/mol
LogP1.25
Rot. Bonds3

About 2-[2-methoxy-4-(trifluoromethyl)pyrimidin-5-yl]acetaldehyde

2-[2-methoxy-4-(trifluoromethyl)pyrimidin-5-yl]acetaldehyde (PubChem CID 83889193) has the molecular formula C8H7F3N2O2 and a molecular weight of 220.15 g/mol. Its IUPAC name is 2-[2-methoxy-4-(trifluoromethyl)pyrimidin-5-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2-methoxy-4-(trifluoromethyl)pyrimidin-5-yl]acetaldehyde
PubChem CID83889193
Molecular FormulaC8H7F3N2O2
Molecular Weight220.15 g/mol
Exact Mass220.05
IUPAC Name2-[2-methoxy-4-(trifluoromethyl)pyrimidin-5-yl]acetaldehyde
SMILESCOc1ncc(CC=O)c(C(F)(F)F)n1
InChIInChI=1S/C8H7F3N2O2/c1-15-7-12-4-5(2-3-14)6(13-7)8(9,10)11/h3-4H,2H2,1H3
InChIKeyVVNBMUQUMJKMRE-UHFFFAOYSA-N
XLogP1.25
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.15
LogP ≤ 51.25
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 2-[2-methoxy-4-(trifluoromethyl)pyrimidin-5-yl]acetaldehyde?
The IUPAC name of 2-[2-methoxy-4-(trifluoromethyl)pyrimidin-5-yl]acetaldehyde (CID 83889193) is 2-[2-methoxy-4-(trifluoromethyl)pyrimidin-5-yl]acetaldehyde.
What is the SMILES notation for 2-[2-methoxy-4-(trifluoromethyl)pyrimidin-5-yl]acetaldehyde?
The canonical SMILES for 2-[2-methoxy-4-(trifluoromethyl)pyrimidin-5-yl]acetaldehyde is COc1ncc(CC=O)c(C(F)(F)F)n1.
What is the InChIKey of 2-[2-methoxy-4-(trifluoromethyl)pyrimidin-5-yl]acetaldehyde?
The InChIKey is VVNBMUQUMJKMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O2/c1-15-7-12-4-5(2-3-14)6(13-7)8(9,10)11/h3-4H,2H2,1H3.
What are the key properties of 2-[2-methoxy-4-(trifluoromethyl)pyrimidin-5-yl]acetaldehyde?
2-[2-methoxy-4-(trifluoromethyl)pyrimidin-5-yl]acetaldehyde has a molecular weight of 220.15 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-(trifluoromethyl)pyrimidin-5-yl]acetaldehyde is sourced from PubChem (CID 83889193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).