6-(1-tert-butylpiperidin-4-yl)oxy-2-(trifluoromethyl)pyrimidine-4-carbaldehyde

C15H20F3N3O2 — CID 87945129

IUPAC6-(1-tert-butylpiperidin-4-yl)oxy-2-(trifluoromethyl)pyrimidine-4-carbaldehyde
SMILESCC(C)(C)N1CCC(Oc2cc(C=O)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C15H20F3N3O2/c1-14(2,3)21-6-4-11(5-7-21)23-12-8-10(9-22)19-13(20-12)15(16,17)18/h8-9,11H,4-7H2,1-3H3
InChIKeyBAEQKGMXJYYMNE-UHFFFAOYSA-N
MW331.34 g/mol
LogP2.95
Rot. Bonds3

About 6-(1-tert-butylpiperidin-4-yl)oxy-2-(trifluoromethyl)pyrimidine-4-carbaldehyde

6-(1-tert-butylpiperidin-4-yl)oxy-2-(trifluoromethyl)pyrimidine-4-carbaldehyde (PubChem CID 87945129) has the molecular formula C15H20F3N3O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is 6-(1-tert-butylpiperidin-4-yl)oxy-2-(trifluoromethyl)pyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name6-(1-tert-butylpiperidin-4-yl)oxy-2-(trifluoromethyl)pyrimidine-4-carbaldehyde
PubChem CID87945129
Molecular FormulaC15H20F3N3O2
Molecular Weight331.34 g/mol
Exact Mass331.15
IUPAC Name6-(1-tert-butylpiperidin-4-yl)oxy-2-(trifluoromethyl)pyrimidine-4-carbaldehyde
SMILESCC(C)(C)N1CCC(Oc2cc(C=O)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C15H20F3N3O2/c1-14(2,3)21-6-4-11(5-7-21)23-12-8-10(9-22)19-13(20-12)15(16,17)18/h8-9,11H,4-7H2,1-3H3
InChIKeyBAEQKGMXJYYMNE-UHFFFAOYSA-N
XLogP2.95
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 67954394
CID 67954394
CID 86666511
CID 86666511
CID 87945086
CID 87945086
CID 89115023
CID 89115023
CID 89184416
CID 89184416
CID 162524350
CID 162524350
CID 83882638
CID 83882638
CID 83889190
CID 83889190
CID 83895911
CID 83895911
CID 83895912
CID 83895912
CID 83895920
CID 83895920
CID 83900289
CID 83900289

Frequently Asked Questions

What is the IUPAC name of 6-(1-tert-butylpiperidin-4-yl)oxy-2-(trifluoromethyl)pyrimidine-4-carbaldehyde?
The IUPAC name of 6-(1-tert-butylpiperidin-4-yl)oxy-2-(trifluoromethyl)pyrimidine-4-carbaldehyde (CID 87945129) is 6-(1-tert-butylpiperidin-4-yl)oxy-2-(trifluoromethyl)pyrimidine-4-carbaldehyde.
What is the SMILES notation for 6-(1-tert-butylpiperidin-4-yl)oxy-2-(trifluoromethyl)pyrimidine-4-carbaldehyde?
The canonical SMILES for 6-(1-tert-butylpiperidin-4-yl)oxy-2-(trifluoromethyl)pyrimidine-4-carbaldehyde is CC(C)(C)N1CCC(Oc2cc(C=O)nc(C(F)(F)F)n2)CC1.
What is the InChIKey of 6-(1-tert-butylpiperidin-4-yl)oxy-2-(trifluoromethyl)pyrimidine-4-carbaldehyde?
The InChIKey is BAEQKGMXJYYMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O2/c1-14(2,3)21-6-4-11(5-7-21)23-12-8-10(9-22)19-13(20-12)15(16,17)18/h8-9,11H,4-7H2,1-3H3.
What are the key properties of 6-(1-tert-butylpiperidin-4-yl)oxy-2-(trifluoromethyl)pyrimidine-4-carbaldehyde?
6-(1-tert-butylpiperidin-4-yl)oxy-2-(trifluoromethyl)pyrimidine-4-carbaldehyde has a molecular weight of 331.34 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-tert-butylpiperidin-4-yl)oxy-2-(trifluoromethyl)pyrimidine-4-carbaldehyde is sourced from PubChem (CID 87945129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).