5-(chloromethyl)-2-(3,3,3-trifluoropropyl)-1,3-thiazole

C7H7ClF3NS — CID 79964868

IUPAC5-(chloromethyl)-2-(3,3,3-trifluoropropyl)-1,3-thiazole
SMILESFC(F)(F)CCc1ncc(CCl)s1
InChIInChI=1S/C7H7ClF3NS/c8-3-5-4-12-6(13-5)1-2-7(9,10)11/h4H,1-3H2
InChIKeyOMVKYRUBDLFIEO-UHFFFAOYSA-N
MW229.65 g/mol
LogP3.38
Rot. Bonds3

About 5-(chloromethyl)-2-(3,3,3-trifluoropropyl)-1,3-thiazole

5-(chloromethyl)-2-(3,3,3-trifluoropropyl)-1,3-thiazole (PubChem CID 79964868) has the molecular formula C7H7ClF3NS and a molecular weight of 229.65 g/mol. Its IUPAC name is 5-(chloromethyl)-2-(3,3,3-trifluoropropyl)-1,3-thiazole.

Molecular Properties

Compound Name5-(chloromethyl)-2-(3,3,3-trifluoropropyl)-1,3-thiazole
PubChem CID79964868
Molecular FormulaC7H7ClF3NS
Molecular Weight229.65 g/mol
Exact Mass228.99
IUPAC Name5-(chloromethyl)-2-(3,3,3-trifluoropropyl)-1,3-thiazole
SMILESFC(F)(F)CCc1ncc(CCl)s1
InChIInChI=1S/C7H7ClF3NS/c8-3-5-4-12-6(13-5)1-2-7(9,10)11/h4H,1-3H2
InChIKeyOMVKYRUBDLFIEO-UHFFFAOYSA-N
XLogP3.38
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.65
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-(chloromethyl)-2-(3,3,3-trifluoropropyl)-1,3-thiazole?
The IUPAC name of 5-(chloromethyl)-2-(3,3,3-trifluoropropyl)-1,3-thiazole (CID 79964868) is 5-(chloromethyl)-2-(3,3,3-trifluoropropyl)-1,3-thiazole.
What is the SMILES notation for 5-(chloromethyl)-2-(3,3,3-trifluoropropyl)-1,3-thiazole?
The canonical SMILES for 5-(chloromethyl)-2-(3,3,3-trifluoropropyl)-1,3-thiazole is FC(F)(F)CCc1ncc(CCl)s1.
What is the InChIKey of 5-(chloromethyl)-2-(3,3,3-trifluoropropyl)-1,3-thiazole?
The InChIKey is OMVKYRUBDLFIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClF3NS/c8-3-5-4-12-6(13-5)1-2-7(9,10)11/h4H,1-3H2.
What are the key properties of 5-(chloromethyl)-2-(3,3,3-trifluoropropyl)-1,3-thiazole?
5-(chloromethyl)-2-(3,3,3-trifluoropropyl)-1,3-thiazole has a molecular weight of 229.65 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-(3,3,3-trifluoropropyl)-1,3-thiazole is sourced from PubChem (CID 79964868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).