3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carbaldehyde

C10H10F3N3O — CID 171439297

IUPAC3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carbaldehyde
SMILESO=CN1CCC(c2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C10H10F3N3O/c11-10(12,13)8-1-3-14-9(15-8)7-2-4-16(5-7)6-17/h1,3,6-7H,2,4-5H2
InChIKeyMAHSCIWFZPXIFA-UHFFFAOYSA-N
MW245.20 g/mol
LogP1.44
Rot. Bonds2

About 3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carbaldehyde

3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carbaldehyde (PubChem CID 171439297) has the molecular formula C10H10F3N3O and a molecular weight of 245.20 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carbaldehyde
PubChem CID171439297
Molecular FormulaC10H10F3N3O
Molecular Weight245.20 g/mol
Exact Mass245.08
IUPAC Name3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carbaldehyde
SMILESO=CN1CCC(c2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C10H10F3N3O/c11-10(12,13)8-1-3-14-9(15-8)7-2-4-16(5-7)6-17/h1,3,6-7H,2,4-5H2
InChIKeyMAHSCIWFZPXIFA-UHFFFAOYSA-N
XLogP1.44
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 51.44
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 3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carbaldehyde?
The IUPAC name of 3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carbaldehyde (CID 171439297) is 3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carbaldehyde.
What is the SMILES notation for 3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carbaldehyde?
The canonical SMILES for 3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carbaldehyde is O=CN1CCC(c2nccc(C(F)(F)F)n2)C1.
What is the InChIKey of 3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carbaldehyde?
The InChIKey is MAHSCIWFZPXIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O/c11-10(12,13)8-1-3-14-9(15-8)7-2-4-16(5-7)6-17/h1,3,6-7H,2,4-5H2.
What are the key properties of 3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carbaldehyde?
3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carbaldehyde has a molecular weight of 245.20 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 171439297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).