6-(3-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole

C21H13F4NO2S — CID 165390807

IUPAC6-(3-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole
SMILESO=S(Cc1ccc(C(F)(F)F)cc1)c1nc2ccc(-c3cccc(F)c3)cc2o1
InChIInChI=1S/C21H13F4NO2S/c22-17-3-1-2-14(10-17)15-6-9-18-19(11-15)28-20(26-18)29(27)12-13-4-7-16(8-5-13)21(23,24)25/h1-11H,12H2
InChIKeySOIZIXUNAUCTKH-UHFFFAOYSA-N
MW419.40 g/mol
LogP5.96
Rot. Bonds4

About 6-(3-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole

6-(3-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole (PubChem CID 165390807) has the molecular formula C21H13F4NO2S and a molecular weight of 419.40 g/mol. Its IUPAC name is 6-(3-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole.

Molecular Properties

Compound Name6-(3-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole
PubChem CID165390807
Molecular FormulaC21H13F4NO2S
Molecular Weight419.40 g/mol
Exact Mass419.06
IUPAC Name6-(3-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole
SMILESO=S(Cc1ccc(C(F)(F)F)cc1)c1nc2ccc(-c3cccc(F)c3)cc2o1
InChIInChI=1S/C21H13F4NO2S/c22-17-3-1-2-14(10-17)15-6-9-18-19(11-15)28-20(26-18)29(27)12-13-4-7-16(8-5-13)21(23,24)25/h1-11H,12H2
InChIKeySOIZIXUNAUCTKH-UHFFFAOYSA-N
XLogP5.96
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.40
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole
CID 163212024
5-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole
CID 165390655
2-[(3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
CID 61367513
2-(pyridin-4-ylmethylsulfinyl)-1,3-benzoxazol-6-amine
CID 61367875
4-[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]phenol
CID 155757362
2-[(2-chloro-3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine
CID 115984133
3-[4-(trifluoromethyl)phenyl]benzenesulfinic acid
CID 59803428
2-(3-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazole
CID 14957639
2-(4,4,4-trifluorobutylsulfinyl)-1,3-benzoxazol-6-amine
CID 115517945
2-[(3-fluorophenyl)methylsulfinyl]-5-(trifluoromethyl)aniline
CID 81174824
1-fluoro-3-[[4-(trifluoromethyl)phenyl]methyl]benzene
CID 134862529
3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 164589472

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole?
The IUPAC name of 6-(3-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole (CID 165390807) is 6-(3-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole.
What is the SMILES notation for 6-(3-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole?
The canonical SMILES for 6-(3-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole is O=S(Cc1ccc(C(F)(F)F)cc1)c1nc2ccc(-c3cccc(F)c3)cc2o1.
What is the InChIKey of 6-(3-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole?
The InChIKey is SOIZIXUNAUCTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F4NO2S/c22-17-3-1-2-14(10-17)15-6-9-18-19(11-15)28-20(26-18)29(27)12-13-4-7-16(8-5-13)21(23,24)25/h1-11H,12H2.
What are the key properties of 6-(3-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole?
6-(3-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole has a molecular weight of 419.40 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole is sourced from PubChem (CID 165390807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).