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

C11H12F3N3O — CID 64586079

IUPAC1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbaldehyde
SMILESO=CC1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C11H12F3N3O/c12-11(13,14)9-1-4-15-10(16-9)17-5-2-8(7-18)3-6-17/h1,4,7-8H,2-3,5-6H2
InChIKeyXMIBKGRZFCLWJO-UHFFFAOYSA-N
MW259.23 g/mol
LogP1.91
Rot. Bonds2

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

1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbaldehyde (PubChem CID 64586079) has the molecular formula C11H12F3N3O and a molecular weight of 259.23 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbaldehyde
PubChem CID64586079
Molecular FormulaC11H12F3N3O
Molecular Weight259.23 g/mol
Exact Mass259.09
IUPAC Name1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbaldehyde
SMILESO=CC1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C11H12F3N3O/c12-11(13,14)9-1-4-15-10(16-9)17-5-2-8(7-18)3-6-17/h1,4,7-8H,2-3,5-6H2
InChIKeyXMIBKGRZFCLWJO-UHFFFAOYSA-N
XLogP1.91
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 51.91
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 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbaldehyde (CID 64586079) is 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbaldehyde is O=CC1CCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbaldehyde?
The InChIKey is XMIBKGRZFCLWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O/c12-11(13,14)9-1-4-15-10(16-9)17-5-2-8(7-18)3-6-17/h1,4,7-8H,2-3,5-6H2.
What are the key properties of 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbaldehyde?
1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbaldehyde has a molecular weight of 259.23 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbaldehyde is sourced from PubChem (CID 64586079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).