4-propyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde

C13H18F3N3OS — CID 62969690

IUPAC4-propyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde
SMILESCCCc1nc(N2CCN(CC(F)(F)F)CC2)sc1C=O
InChIInChI=1S/C13H18F3N3OS/c1-2-3-10-11(8-20)21-12(17-10)19-6-4-18(5-7-19)9-13(14,15)16/h8H,2-7,9H2,1H3
InChIKeyRDFOVXASKFVNLF-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.59
Rot. Bonds5

About 4-propyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde

4-propyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde (PubChem CID 62969690) has the molecular formula C13H18F3N3OS and a molecular weight of 321.37 g/mol. Its IUPAC name is 4-propyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-propyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde
PubChem CID62969690
Molecular FormulaC13H18F3N3OS
Molecular Weight321.37 g/mol
Exact Mass321.11
IUPAC Name4-propyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde
SMILESCCCc1nc(N2CCN(CC(F)(F)F)CC2)sc1C=O
InChIInChI=1S/C13H18F3N3OS/c1-2-3-10-11(8-20)21-12(17-10)19-6-4-18(5-7-19)9-13(14,15)16/h8H,2-7,9H2,1H3
InChIKeyRDFOVXASKFVNLF-UHFFFAOYSA-N
XLogP2.59
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-propyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-propyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde (CID 62969690) is 4-propyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-propyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-propyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde is CCCc1nc(N2CCN(CC(F)(F)F)CC2)sc1C=O.
What is the InChIKey of 4-propyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde?
The InChIKey is RDFOVXASKFVNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3OS/c1-2-3-10-11(8-20)21-12(17-10)19-6-4-18(5-7-19)9-13(14,15)16/h8H,2-7,9H2,1H3.
What are the key properties of 4-propyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde?
4-propyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde has a molecular weight of 321.37 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 62969690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).