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

Tert-butyl 4-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 67954394
tert-Butyl 4-{[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxy}piperidine-1-carboxylate
CID 86666511
4-[6-Formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 87945086
tert-butyl N-[[1-[4-formyl-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamate
CID 89115023
2-[4-(Methylaminomethyl)piperidin-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine-4-carbaldehyde
CID 89184416
1-[2-Methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone
CID 162524350
6-Methoxy-2-(trifluoromethyl)pyrimidine-4-carbaldehyde
CID 83882638
6-Ethoxy-2-(trifluoromethyl)pyrimidine-4-carbaldehyde
CID 83889190
4-Propan-2-yloxy-6-(trifluoromethyl)pyrimidine-2-carbaldehyde
CID 83895911
6-Propan-2-yloxy-2-(trifluoromethyl)pyrimidine-4-carbaldehyde
CID 83895912
1-[6-Ethoxy-2-(trifluoromethyl)pyrimidin-4-yl]ethanone
CID 83895920
6-(2-Methylpropoxy)-2-(trifluoromethyl)pyrimidine-4-carbaldehyde
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).