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

C10H11ClF3N3OS — CID 80688269

IUPAC4-chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(N2CCN(CC(F)(F)F)CC2)nc1Cl
InChIInChI=1S/C10H11ClF3N3OS/c11-8-7(5-18)19-9(15-8)17-3-1-16(2-4-17)6-10(12,13)14/h5H,1-4,6H2
InChIKeyPMADSBXIBZZZTG-UHFFFAOYSA-N
MW313.73 g/mol
LogP2.29
Rot. Bonds3

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

4-chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde (PubChem CID 80688269) has the molecular formula C10H11ClF3N3OS and a molecular weight of 313.73 g/mol. Its IUPAC name is 4-chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde
PubChem CID80688269
Molecular FormulaC10H11ClF3N3OS
Molecular Weight313.73 g/mol
Exact Mass313.03
IUPAC Name4-chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(N2CCN(CC(F)(F)F)CC2)nc1Cl
InChIInChI=1S/C10H11ClF3N3OS/c11-8-7(5-18)19-9(15-8)17-3-1-16(2-4-17)6-10(12,13)14/h5H,1-4,6H2
InChIKeyPMADSBXIBZZZTG-UHFFFAOYSA-N
XLogP2.29
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.73
LogP ≤ 52.29
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-chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde (CID 80688269) is 4-chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde is O=Cc1sc(N2CCN(CC(F)(F)F)CC2)nc1Cl.
What is the InChIKey of 4-chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde?
The InChIKey is PMADSBXIBZZZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF3N3OS/c11-8-7(5-18)19-9(15-8)17-3-1-16(2-4-17)6-10(12,13)14/h5H,1-4,6H2.
What are the key properties of 4-chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde?
4-chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde has a molecular weight of 313.73 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 80688269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).