4-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde

C10H10ClF3N2OS — CID 80688272

IUPAC4-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(N2CCC(C(F)(F)F)CC2)nc1Cl
InChIInChI=1S/C10H10ClF3N2OS/c11-8-7(5-17)18-9(15-8)16-3-1-6(2-4-16)10(12,13)14/h5-6H,1-4H2
InChIKeyXCMGNWYFCDLTBM-UHFFFAOYSA-N
MW298.72 g/mol
LogP3.39
Rot. Bonds2

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

4-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde (PubChem CID 80688272) has the molecular formula C10H10ClF3N2OS and a molecular weight of 298.72 g/mol. Its IUPAC name is 4-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde
PubChem CID80688272
Molecular FormulaC10H10ClF3N2OS
Molecular Weight298.72 g/mol
Exact Mass298.02
IUPAC Name4-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(N2CCC(C(F)(F)F)CC2)nc1Cl
InChIInChI=1S/C10H10ClF3N2OS/c11-8-7(5-17)18-9(15-8)16-3-1-6(2-4-16)10(12,13)14/h5-6H,1-4H2
InChIKeyXCMGNWYFCDLTBM-UHFFFAOYSA-N
XLogP3.39
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.72
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde (CID 80688272) is 4-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde is O=Cc1sc(N2CCC(C(F)(F)F)CC2)nc1Cl.
What is the InChIKey of 4-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde?
The InChIKey is XCMGNWYFCDLTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF3N2OS/c11-8-7(5-17)18-9(15-8)16-3-1-6(2-4-16)10(12,13)14/h5-6H,1-4H2.
What are the key properties of 4-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde?
4-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde has a molecular weight of 298.72 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 80688272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).