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

C13H16F3N3OS — CID 63917773

IUPAC4-cyclopropyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(N2CCN(CC(F)(F)F)CC2)nc1C1CC1
InChIInChI=1S/C13H16F3N3OS/c14-13(15,16)8-18-3-5-19(6-4-18)12-17-11(9-1-2-9)10(7-20)21-12/h7,9H,1-6,8H2
InChIKeyHPPOLPCPACOCDN-UHFFFAOYSA-N
MW319.35 g/mol
LogP2.52
Rot. Bonds4

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

4-cyclopropyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde (PubChem CID 63917773) has the molecular formula C13H16F3N3OS and a molecular weight of 319.35 g/mol. Its IUPAC name is 4-cyclopropyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-cyclopropyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde
PubChem CID63917773
Molecular FormulaC13H16F3N3OS
Molecular Weight319.35 g/mol
Exact Mass319.10
IUPAC Name4-cyclopropyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(N2CCN(CC(F)(F)F)CC2)nc1C1CC1
InChIInChI=1S/C13H16F3N3OS/c14-13(15,16)8-18-3-5-19(6-4-18)12-17-11(9-1-2-9)10(7-20)21-12/h7,9H,1-6,8H2
InChIKeyHPPOLPCPACOCDN-UHFFFAOYSA-N
XLogP2.52
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 52.52
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-cyclopropyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-cyclopropyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde (CID 63917773) is 4-cyclopropyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-cyclopropyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-cyclopropyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde is O=Cc1sc(N2CCN(CC(F)(F)F)CC2)nc1C1CC1.
What is the InChIKey of 4-cyclopropyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde?
The InChIKey is HPPOLPCPACOCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3OS/c14-13(15,16)8-18-3-5-19(6-4-18)12-17-11(9-1-2-9)10(7-20)21-12/h7,9H,1-6,8H2.
What are the key properties of 4-cyclopropyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde?
4-cyclopropyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde has a molecular weight of 319.35 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 63917773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).