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

C20H14ClF6NOS — CID 151812547

IUPAC3-(4-chlorophenyl)-5-(trifluoromethyl)-4-[(2,3,6-trifluoro-4-propylphenoxy)methyl]-1,2-thiazole
SMILESCCCc1cc(F)c(OCc2c(-c3ccc(Cl)cc3)nsc2C(F)(F)F)c(F)c1F
InChIInChI=1S/C20H14ClF6NOS/c1-2-3-11-8-14(22)18(16(24)15(11)23)29-9-13-17(10-4-6-12(21)7-5-10)28-30-19(13)20(25,26)27/h4-8H,2-3,9H2,1H3
InChIKeySAXOOMLVDKDDQA-UHFFFAOYSA-N
MW465.85 g/mol
LogP7.43
Rot. Bonds6

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

3-(4-chlorophenyl)-5-(trifluoromethyl)-4-[(2,3,6-trifluoro-4-propylphenoxy)methyl]-1,2-thiazole (PubChem CID 151812547) has the molecular formula C20H14ClF6NOS and a molecular weight of 465.85 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(trifluoromethyl)-4-[(2,3,6-trifluoro-4-propylphenoxy)methyl]-1,2-thiazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-(trifluoromethyl)-4-[(2,3,6-trifluoro-4-propylphenoxy)methyl]-1,2-thiazole
PubChem CID151812547
Molecular FormulaC20H14ClF6NOS
Molecular Weight465.85 g/mol
Exact Mass465.04
IUPAC Name3-(4-chlorophenyl)-5-(trifluoromethyl)-4-[(2,3,6-trifluoro-4-propylphenoxy)methyl]-1,2-thiazole
SMILESCCCc1cc(F)c(OCc2c(-c3ccc(Cl)cc3)nsc2C(F)(F)F)c(F)c1F
InChIInChI=1S/C20H14ClF6NOS/c1-2-3-11-8-14(22)18(16(24)15(11)23)29-9-13-17(10-4-6-12(21)7-5-10)28-30-19(13)20(25,26)27/h4-8H,2-3,9H2,1H3
InChIKeySAXOOMLVDKDDQA-UHFFFAOYSA-N
XLogP7.43
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.85
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-(trifluoromethyl)-4-[(2,3,6-trifluoro-4-propylphenoxy)methyl]-1,2-thiazole?
The IUPAC name of 3-(4-chlorophenyl)-5-(trifluoromethyl)-4-[(2,3,6-trifluoro-4-propylphenoxy)methyl]-1,2-thiazole (CID 151812547) is 3-(4-chlorophenyl)-5-(trifluoromethyl)-4-[(2,3,6-trifluoro-4-propylphenoxy)methyl]-1,2-thiazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-(trifluoromethyl)-4-[(2,3,6-trifluoro-4-propylphenoxy)methyl]-1,2-thiazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-(trifluoromethyl)-4-[(2,3,6-trifluoro-4-propylphenoxy)methyl]-1,2-thiazole is CCCc1cc(F)c(OCc2c(-c3ccc(Cl)cc3)nsc2C(F)(F)F)c(F)c1F.
What is the InChIKey of 3-(4-chlorophenyl)-5-(trifluoromethyl)-4-[(2,3,6-trifluoro-4-propylphenoxy)methyl]-1,2-thiazole?
The InChIKey is SAXOOMLVDKDDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF6NOS/c1-2-3-11-8-14(22)18(16(24)15(11)23)29-9-13-17(10-4-6-12(21)7-5-10)28-30-19(13)20(25,26)27/h4-8H,2-3,9H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-5-(trifluoromethyl)-4-[(2,3,6-trifluoro-4-propylphenoxy)methyl]-1,2-thiazole?
3-(4-chlorophenyl)-5-(trifluoromethyl)-4-[(2,3,6-trifluoro-4-propylphenoxy)methyl]-1,2-thiazole has a molecular weight of 465.85 g/mol, XLogP of 7.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-(trifluoromethyl)-4-[(2,3,6-trifluoro-4-propylphenoxy)methyl]-1,2-thiazole is sourced from PubChem (CID 151812547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).