4-(chloromethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]-1,3-thiazole

C9H11ClF3NOS — CID 43138137

IUPAC4-(chloromethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]-1,3-thiazole
SMILESFC(F)(F)COCCCc1nc(CCl)cs1
InChIInChI=1S/C9H11ClF3NOS/c10-4-7-5-16-8(14-7)2-1-3-15-6-9(11,12)13/h5H,1-4,6H2
InChIKeyDAOQZTUTZVJEIY-UHFFFAOYSA-N
MW273.71 g/mol
LogP3.39
Rot. Bonds6

About 4-(chloromethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]-1,3-thiazole

4-(chloromethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]-1,3-thiazole (PubChem CID 43138137) has the molecular formula C9H11ClF3NOS and a molecular weight of 273.71 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]-1,3-thiazole
PubChem CID43138137
Molecular FormulaC9H11ClF3NOS
Molecular Weight273.71 g/mol
Exact Mass273.02
IUPAC Name4-(chloromethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]-1,3-thiazole
SMILESFC(F)(F)COCCCc1nc(CCl)cs1
InChIInChI=1S/C9H11ClF3NOS/c10-4-7-5-16-8(14-7)2-1-3-15-6-9(11,12)13/h5H,1-4,6H2
InChIKeyDAOQZTUTZVJEIY-UHFFFAOYSA-N
XLogP3.39
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.71
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]-1,3-thiazole (CID 43138137) is 4-(chloromethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]-1,3-thiazole is FC(F)(F)COCCCc1nc(CCl)cs1.
What is the InChIKey of 4-(chloromethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]-1,3-thiazole?
The InChIKey is DAOQZTUTZVJEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF3NOS/c10-4-7-5-16-8(14-7)2-1-3-15-6-9(11,12)13/h5H,1-4,6H2.
What are the key properties of 4-(chloromethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]-1,3-thiazole?
4-(chloromethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]-1,3-thiazole has a molecular weight of 273.71 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]-1,3-thiazole is sourced from PubChem (CID 43138137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).