3-(4-chloro-3-fluorophenyl)-4-[(2,6-difluorophenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole

C17H8ClF6NOS — CID 141468360

IUPAC3-(4-chloro-3-fluorophenyl)-4-[(2,6-difluorophenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole
SMILESFc1cc(-c2nsc(C(F)(F)F)c2COc2c(F)cccc2F)ccc1Cl
InChIInChI=1S/C17H8ClF6NOS/c18-10-5-4-8(6-13(10)21)14-9(16(27-25-14)17(22,23)24)7-26-15-11(19)2-1-3-12(15)20/h1-6H,7H2
InChIKeyGCAJSPMPPSDVPM-UHFFFAOYSA-N
MW423.77 g/mol
LogP6.48
Rot. Bonds4

About 3-(4-chloro-3-fluorophenyl)-4-[(2,6-difluorophenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole

3-(4-chloro-3-fluorophenyl)-4-[(2,6-difluorophenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole (PubChem CID 141468360) has the molecular formula C17H8ClF6NOS and a molecular weight of 423.77 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-4-[(2,6-difluorophenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-4-[(2,6-difluorophenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole
PubChem CID141468360
Molecular FormulaC17H8ClF6NOS
Molecular Weight423.77 g/mol
Exact Mass422.99
IUPAC Name3-(4-chloro-3-fluorophenyl)-4-[(2,6-difluorophenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole
SMILESFc1cc(-c2nsc(C(F)(F)F)c2COc2c(F)cccc2F)ccc1Cl
InChIInChI=1S/C17H8ClF6NOS/c18-10-5-4-8(6-13(10)21)14-9(16(27-25-14)17(22,23)24)7-26-15-11(19)2-1-3-12(15)20/h1-6H,7H2
InChIKeyGCAJSPMPPSDVPM-UHFFFAOYSA-N
XLogP6.48
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.77
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-4-[(2,6-difluorophenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-4-[(2,6-difluorophenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole (CID 141468360) is 3-(4-chloro-3-fluorophenyl)-4-[(2,6-difluorophenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-4-[(2,6-difluorophenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-4-[(2,6-difluorophenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole is Fc1cc(-c2nsc(C(F)(F)F)c2COc2c(F)cccc2F)ccc1Cl.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-4-[(2,6-difluorophenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole?
The InChIKey is GCAJSPMPPSDVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8ClF6NOS/c18-10-5-4-8(6-13(10)21)14-9(16(27-25-14)17(22,23)24)7-26-15-11(19)2-1-3-12(15)20/h1-6H,7H2.
What are the key properties of 3-(4-chloro-3-fluorophenyl)-4-[(2,6-difluorophenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole?
3-(4-chloro-3-fluorophenyl)-4-[(2,6-difluorophenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole has a molecular weight of 423.77 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)-4-[(2,6-difluorophenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole is sourced from PubChem (CID 141468360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).