4-(chloromethyl)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1,3-thiazole

C13H11ClF3NOS — CID 43320359

IUPAC4-(chloromethyl)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1,3-thiazole
SMILESFC(F)(F)c1cccc(OCCc2nc(CCl)cs2)c1
InChIInChI=1S/C13H11ClF3NOS/c14-7-10-8-20-12(18-10)4-5-19-11-3-1-2-9(6-11)13(15,16)17/h1-3,6,8H,4-5,7H2
InChIKeyYBVJCHIEDMYOEG-UHFFFAOYSA-N
MW321.75 g/mol
LogP4.52
Rot. Bonds5

About 4-(chloromethyl)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1,3-thiazole

4-(chloromethyl)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1,3-thiazole (PubChem CID 43320359) has the molecular formula C13H11ClF3NOS and a molecular weight of 321.75 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1,3-thiazole
PubChem CID43320359
Molecular FormulaC13H11ClF3NOS
Molecular Weight321.75 g/mol
Exact Mass321.02
IUPAC Name4-(chloromethyl)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1,3-thiazole
SMILESFC(F)(F)c1cccc(OCCc2nc(CCl)cs2)c1
InChIInChI=1S/C13H11ClF3NOS/c14-7-10-8-20-12(18-10)4-5-19-11-3-1-2-9(6-11)13(15,16)17/h1-3,6,8H,4-5,7H2
InChIKeyYBVJCHIEDMYOEG-UHFFFAOYSA-N
XLogP4.52
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.75
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1,3-thiazole (CID 43320359) is 4-(chloromethyl)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1,3-thiazole is FC(F)(F)c1cccc(OCCc2nc(CCl)cs2)c1.
What is the InChIKey of 4-(chloromethyl)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1,3-thiazole?
The InChIKey is YBVJCHIEDMYOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3NOS/c14-7-10-8-20-12(18-10)4-5-19-11-3-1-2-9(6-11)13(15,16)17/h1-3,6,8H,4-5,7H2.
What are the key properties of 4-(chloromethyl)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1,3-thiazole?
4-(chloromethyl)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1,3-thiazole has a molecular weight of 321.75 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1,3-thiazole is sourced from PubChem (CID 43320359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).