3-(4-chloro-2,6-difluorophenyl)-4-[(2,6-difluoro-4-propylphenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole

C20H13ClF7NOS — CID 150502465

IUPAC3-(4-chloro-2,6-difluorophenyl)-4-[(2,6-difluoro-4-propylphenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole
SMILESCCCc1cc(F)c(OCc2c(-c3c(F)cc(Cl)cc3F)nsc2C(F)(F)F)c(F)c1
InChIInChI=1S/C20H13ClF7NOS/c1-2-3-9-4-14(24)18(15(25)5-9)30-8-11-17(29-31-19(11)20(26,27)28)16-12(22)6-10(21)7-13(16)23/h4-7H,2-3,8H2,1H3
InChIKeyHYCKPOXCLDBQJZ-UHFFFAOYSA-N
MW483.84 g/mol
LogP7.57
Rot. Bonds6

About 3-(4-chloro-2,6-difluorophenyl)-4-[(2,6-difluoro-4-propylphenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole

3-(4-chloro-2,6-difluorophenyl)-4-[(2,6-difluoro-4-propylphenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole (PubChem CID 150502465) has the molecular formula C20H13ClF7NOS and a molecular weight of 483.84 g/mol. Its IUPAC name is 3-(4-chloro-2,6-difluorophenyl)-4-[(2,6-difluoro-4-propylphenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole.

Molecular Properties

Compound Name3-(4-chloro-2,6-difluorophenyl)-4-[(2,6-difluoro-4-propylphenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole
PubChem CID150502465
Molecular FormulaC20H13ClF7NOS
Molecular Weight483.84 g/mol
Exact Mass483.03
IUPAC Name3-(4-chloro-2,6-difluorophenyl)-4-[(2,6-difluoro-4-propylphenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole
SMILESCCCc1cc(F)c(OCc2c(-c3c(F)cc(Cl)cc3F)nsc2C(F)(F)F)c(F)c1
InChIInChI=1S/C20H13ClF7NOS/c1-2-3-9-4-14(24)18(15(25)5-9)30-8-11-17(29-31-19(11)20(26,27)28)16-12(22)6-10(21)7-13(16)23/h4-7H,2-3,8H2,1H3
InChIKeyHYCKPOXCLDBQJZ-UHFFFAOYSA-N
XLogP7.57
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.84
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2,6-difluorophenyl)-4-[(2,6-difluoro-4-propylphenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole?
The IUPAC name of 3-(4-chloro-2,6-difluorophenyl)-4-[(2,6-difluoro-4-propylphenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole (CID 150502465) is 3-(4-chloro-2,6-difluorophenyl)-4-[(2,6-difluoro-4-propylphenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole.
What is the SMILES notation for 3-(4-chloro-2,6-difluorophenyl)-4-[(2,6-difluoro-4-propylphenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole?
The canonical SMILES for 3-(4-chloro-2,6-difluorophenyl)-4-[(2,6-difluoro-4-propylphenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole is CCCc1cc(F)c(OCc2c(-c3c(F)cc(Cl)cc3F)nsc2C(F)(F)F)c(F)c1.
What is the InChIKey of 3-(4-chloro-2,6-difluorophenyl)-4-[(2,6-difluoro-4-propylphenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole?
The InChIKey is HYCKPOXCLDBQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF7NOS/c1-2-3-9-4-14(24)18(15(25)5-9)30-8-11-17(29-31-19(11)20(26,27)28)16-12(22)6-10(21)7-13(16)23/h4-7H,2-3,8H2,1H3.
What are the key properties of 3-(4-chloro-2,6-difluorophenyl)-4-[(2,6-difluoro-4-propylphenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole?
3-(4-chloro-2,6-difluorophenyl)-4-[(2,6-difluoro-4-propylphenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole has a molecular weight of 483.84 g/mol, XLogP of 7.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2,6-difluorophenyl)-4-[(2,6-difluoro-4-propylphenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole is sourced from PubChem (CID 150502465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).