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

C17H9ClF5NOS — CID 141468358

IUPAC3-(4-chlorophenyl)-4-[(2,6-difluorophenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole
SMILESFc1cccc(F)c1OCc1c(-c2ccc(Cl)cc2)nsc1C(F)(F)F
InChIInChI=1S/C17H9ClF5NOS/c18-10-6-4-9(5-7-10)14-11(16(26-24-14)17(21,22)23)8-25-15-12(19)2-1-3-13(15)20/h1-7H,8H2
InChIKeyLFXJGEACOCVXQG-UHFFFAOYSA-N
MW405.78 g/mol
LogP6.34
Rot. Bonds4

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

3-(4-chlorophenyl)-4-[(2,6-difluorophenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole (PubChem CID 141468358) has the molecular formula C17H9ClF5NOS and a molecular weight of 405.78 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-[(2,6-difluorophenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-[(2,6-difluorophenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole
PubChem CID141468358
Molecular FormulaC17H9ClF5NOS
Molecular Weight405.78 g/mol
Exact Mass405.00
IUPAC Name3-(4-chlorophenyl)-4-[(2,6-difluorophenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole
SMILESFc1cccc(F)c1OCc1c(-c2ccc(Cl)cc2)nsc1C(F)(F)F
InChIInChI=1S/C17H9ClF5NOS/c18-10-6-4-9(5-7-10)14-11(16(26-24-14)17(21,22)23)8-25-15-12(19)2-1-3-13(15)20/h1-7H,8H2
InChIKeyLFXJGEACOCVXQG-UHFFFAOYSA-N
XLogP6.34
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.78
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-[(2,6-difluorophenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole?
The IUPAC name of 3-(4-chlorophenyl)-4-[(2,6-difluorophenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole (CID 141468358) is 3-(4-chlorophenyl)-4-[(2,6-difluorophenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole.
What is the SMILES notation for 3-(4-chlorophenyl)-4-[(2,6-difluorophenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole?
The canonical SMILES for 3-(4-chlorophenyl)-4-[(2,6-difluorophenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole is Fc1cccc(F)c1OCc1c(-c2ccc(Cl)cc2)nsc1C(F)(F)F.
What is the InChIKey of 3-(4-chlorophenyl)-4-[(2,6-difluorophenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole?
The InChIKey is LFXJGEACOCVXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF5NOS/c18-10-6-4-9(5-7-10)14-11(16(26-24-14)17(21,22)23)8-25-15-12(19)2-1-3-13(15)20/h1-7H,8H2.
What are the key properties of 3-(4-chlorophenyl)-4-[(2,6-difluorophenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole?
3-(4-chlorophenyl)-4-[(2,6-difluorophenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole has a molecular weight of 405.78 g/mol, XLogP of 6.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-[(2,6-difluorophenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole is sourced from PubChem (CID 141468358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).