4-(chloromethyl)-2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazole

C13H11ClF3NOS — CID 43320206

IUPAC4-(chloromethyl)-2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazole
SMILESFC(F)(F)COCc1ccc(-c2nc(CCl)cs2)cc1
InChIInChI=1S/C13H11ClF3NOS/c14-5-11-7-20-12(18-11)10-3-1-9(2-4-10)6-19-8-13(15,16)17/h1-4,7H,5-6,8H2
InChIKeyYUBWIPURPVIHMB-UHFFFAOYSA-N
MW321.75 g/mol
LogP4.63
Rot. Bonds5

About 4-(chloromethyl)-2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazole

4-(chloromethyl)-2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazole (PubChem CID 43320206) has the molecular formula C13H11ClF3NOS and a molecular weight of 321.75 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazole
PubChem CID43320206
Molecular FormulaC13H11ClF3NOS
Molecular Weight321.75 g/mol
Exact Mass321.02
IUPAC Name4-(chloromethyl)-2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazole
SMILESFC(F)(F)COCc1ccc(-c2nc(CCl)cs2)cc1
InChIInChI=1S/C13H11ClF3NOS/c14-5-11-7-20-12(18-11)10-3-1-9(2-4-10)6-19-8-13(15,16)17/h1-4,7H,5-6,8H2
InChIKeyYUBWIPURPVIHMB-UHFFFAOYSA-N
XLogP4.63
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 ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazole
CID 43322647
1-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-(2,2,2-trifluoroethoxy)methanamine
CID 82711100
O-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]hydroxylamine
CID 67132095
4-(chloromethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole
CID 2095697
4-(chloromethyl)-2-[4-(2,2,2-trifluoroethoxy)butyl]-1,3-thiazole
CID 54966697
2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide
CID 46422498
2-(1-methylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 46492572
2-(3-chloro-5-fluorophenyl)-4-(chloromethyl)-1,3-thiazole
CID 114453845
2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethanamine;hydrochloride
CID 156593509
N-methyl-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanamine
CID 7164660
4-(2-chloroethyl)-2-(4-ethylphenyl)-1,3-thiazole
CID 82087844
[2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]methanol
CID 78880752

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazole (CID 43320206) is 4-(chloromethyl)-2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazole is FC(F)(F)COCc1ccc(-c2nc(CCl)cs2)cc1.
What is the InChIKey of 4-(chloromethyl)-2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazole?
The InChIKey is YUBWIPURPVIHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3NOS/c14-5-11-7-20-12(18-11)10-3-1-9(2-4-10)6-19-8-13(15,16)17/h1-4,7H,5-6,8H2.
What are the key properties of 4-(chloromethyl)-2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazole?
4-(chloromethyl)-2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazole has a molecular weight of 321.75 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazole is sourced from PubChem (CID 43320206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).