5-(difluoromethyl)-4-(oxan-2-yloxymethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole

C17H16F5NO2S — CID 66939613

IUPAC5-(difluoromethyl)-4-(oxan-2-yloxymethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESFC(F)c1sc(-c2cccc(C(F)(F)F)c2)nc1COC1CCCCO1
InChIInChI=1S/C17H16F5NO2S/c18-15(19)14-12(9-25-13-6-1-2-7-24-13)23-16(26-14)10-4-3-5-11(8-10)17(20,21)22/h3-5,8,13,15H,1-2,6-7,9H2
InChIKeyQKLIXXZULPUKBF-UHFFFAOYSA-N
MW393.38 g/mol
LogP5.81
Rot. Bonds5

About 5-(difluoromethyl)-4-(oxan-2-yloxymethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole

5-(difluoromethyl)-4-(oxan-2-yloxymethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole (PubChem CID 66939613) has the molecular formula C17H16F5NO2S and a molecular weight of 393.38 g/mol. Its IUPAC name is 5-(difluoromethyl)-4-(oxan-2-yloxymethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name5-(difluoromethyl)-4-(oxan-2-yloxymethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole
PubChem CID66939613
Molecular FormulaC17H16F5NO2S
Molecular Weight393.38 g/mol
Exact Mass393.08
IUPAC Name5-(difluoromethyl)-4-(oxan-2-yloxymethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESFC(F)c1sc(-c2cccc(C(F)(F)F)c2)nc1COC1CCCCO1
InChIInChI=1S/C17H16F5NO2S/c18-15(19)14-12(9-25-13-6-1-2-7-24-13)23-16(26-14)10-4-3-5-11(8-10)17(20,21)22/h3-5,8,13,15H,1-2,6-7,9H2
InChIKeyQKLIXXZULPUKBF-UHFFFAOYSA-N
XLogP5.81
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.38
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-4-(oxan-2-yloxymethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole?
The IUPAC name of 5-(difluoromethyl)-4-(oxan-2-yloxymethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole (CID 66939613) is 5-(difluoromethyl)-4-(oxan-2-yloxymethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole.
What is the SMILES notation for 5-(difluoromethyl)-4-(oxan-2-yloxymethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole?
The canonical SMILES for 5-(difluoromethyl)-4-(oxan-2-yloxymethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole is FC(F)c1sc(-c2cccc(C(F)(F)F)c2)nc1COC1CCCCO1.
What is the InChIKey of 5-(difluoromethyl)-4-(oxan-2-yloxymethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole?
The InChIKey is QKLIXXZULPUKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F5NO2S/c18-15(19)14-12(9-25-13-6-1-2-7-24-13)23-16(26-14)10-4-3-5-11(8-10)17(20,21)22/h3-5,8,13,15H,1-2,6-7,9H2.
What are the key properties of 5-(difluoromethyl)-4-(oxan-2-yloxymethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole?
5-(difluoromethyl)-4-(oxan-2-yloxymethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole has a molecular weight of 393.38 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-4-(oxan-2-yloxymethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole is sourced from PubChem (CID 66939613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).