4-[6-(trifluoromethyl)pyrimidin-4-yl]oxybutanal

C9H9F3N2O2 — CID 59527210

IUPAC4-[6-(trifluoromethyl)pyrimidin-4-yl]oxybutanal
SMILESO=CCCCOc1cc(C(F)(F)F)ncn1
InChIInChI=1S/C9H9F3N2O2/c10-9(11,12)7-5-8(14-6-13-7)16-4-2-1-3-15/h3,5-6H,1-2,4H2
InChIKeyJIAGBQLZXCKLJY-UHFFFAOYSA-N
MW234.18 g/mol
LogP1.85
Rot. Bonds5

About 4-[6-(trifluoromethyl)pyrimidin-4-yl]oxybutanal

4-[6-(trifluoromethyl)pyrimidin-4-yl]oxybutanal (PubChem CID 59527210) has the molecular formula C9H9F3N2O2 and a molecular weight of 234.18 g/mol. Its IUPAC name is 4-[6-(trifluoromethyl)pyrimidin-4-yl]oxybutanal.

Molecular Properties

Compound Name4-[6-(trifluoromethyl)pyrimidin-4-yl]oxybutanal
PubChem CID59527210
Molecular FormulaC9H9F3N2O2
Molecular Weight234.18 g/mol
Exact Mass234.06
IUPAC Name4-[6-(trifluoromethyl)pyrimidin-4-yl]oxybutanal
SMILESO=CCCCOc1cc(C(F)(F)F)ncn1
InChIInChI=1S/C9H9F3N2O2/c10-9(11,12)7-5-8(14-6-13-7)16-4-2-1-3-15/h3,5-6H,1-2,4H2
InChIKeyJIAGBQLZXCKLJY-UHFFFAOYSA-N
XLogP1.85
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-Diethoxy-6-methylpyrimidine
CID 260112
6-Ethoxypyrimidine-4-carbaldehyde
CID 83872553
4-Methyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-2-amine
CID 3764410
4-Methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-2-amine
CID 839789
2-Chloro-4-ethoxy-6-(trifluoromethyl)pyrimidine
CID 13925077
4-(Difluoromethoxy)-6-methylpyrimidine
CID 18769387
4-Methoxy-6-(trifluoromethyl)pyrimidine
CID 18953277
4-(Difluoromethoxy)-6-(trifluoromethyl)pyrimidine
CID 19876372
4-Ethoxy-6-(trifluoromethyl)pyrimidin-2-amine
CID 19966718
2-Methylamino-4-(2,2,2-trifluorethoxy)-6-methylpyrimidine
CID 20189867
4-Methyl-6-(2,2,2-trifluoroethoxy)pyrimidine
CID 21349937
2-Methyl-2-((6-(trifluoromethyl)pyrimidin-4-yl)oxy)propanoic acid
CID 22270642

Frequently Asked Questions

What is the IUPAC name of 4-[6-(trifluoromethyl)pyrimidin-4-yl]oxybutanal?
The IUPAC name of 4-[6-(trifluoromethyl)pyrimidin-4-yl]oxybutanal (CID 59527210) is 4-[6-(trifluoromethyl)pyrimidin-4-yl]oxybutanal.
What is the SMILES notation for 4-[6-(trifluoromethyl)pyrimidin-4-yl]oxybutanal?
The canonical SMILES for 4-[6-(trifluoromethyl)pyrimidin-4-yl]oxybutanal is O=CCCCOc1cc(C(F)(F)F)ncn1.
What is the InChIKey of 4-[6-(trifluoromethyl)pyrimidin-4-yl]oxybutanal?
The InChIKey is JIAGBQLZXCKLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2/c10-9(11,12)7-5-8(14-6-13-7)16-4-2-1-3-15/h3,5-6H,1-2,4H2.
What are the key properties of 4-[6-(trifluoromethyl)pyrimidin-4-yl]oxybutanal?
4-[6-(trifluoromethyl)pyrimidin-4-yl]oxybutanal has a molecular weight of 234.18 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(trifluoromethyl)pyrimidin-4-yl]oxybutanal is sourced from PubChem (CID 59527210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).