5-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole

C22H16F3NO2S — CID 165390655

IUPAC5-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole
SMILESCc1ccc(-c2ccc3oc(S(=O)Cc4ccc(C(F)(F)F)cc4)nc3c2)cc1
InChIInChI=1S/C22H16F3NO2S/c1-14-2-6-16(7-3-14)17-8-11-20-19(12-17)26-21(28-20)29(27)13-15-4-9-18(10-5-15)22(23,24)25/h2-12H,13H2,1H3
InChIKeyXJQPSEADXLTQNG-UHFFFAOYSA-N
MW415.44 g/mol
LogP6.13
Rot. Bonds4

About 5-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole

5-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole (PubChem CID 165390655) has the molecular formula C22H16F3NO2S and a molecular weight of 415.44 g/mol. Its IUPAC name is 5-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole
PubChem CID165390655
Molecular FormulaC22H16F3NO2S
Molecular Weight415.44 g/mol
Exact Mass415.09
IUPAC Name5-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole
SMILESCc1ccc(-c2ccc3oc(S(=O)Cc4ccc(C(F)(F)F)cc4)nc3c2)cc1
InChIInChI=1S/C22H16F3NO2S/c1-14-2-6-16(7-3-14)17-8-11-20-19(12-17)26-21(28-20)29(27)13-15-4-9-18(10-5-15)22(23,24)25/h2-12H,13H2,1H3
InChIKeyXJQPSEADXLTQNG-UHFFFAOYSA-N
XLogP6.13
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.44
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-(3-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole
CID 165390807
6-chloro-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole
CID 163212024
2-[(4-methoxyphenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
CID 61368276
2-(4-methylphenyl)-7-[2-[4-(trifluoromethyl)phenyl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-7-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
CID 170372832
2-(4-ethylsulfinylphenyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 118035627
[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]methanamine
CID 82357703
1-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzene
CID 59630308
2-[(3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
CID 61367513
2-methyl-6-[4-[4-(trifluoromethyl)phenyl]phenyl]naphthalene
CID 162565704
2-methyl-5-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole
CID 53141075
1-(methylsulfinylmethyl)-4-(trifluoromethyl)benzene
CID 102532950
2-[(4-fluoro-2-methylphenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
CID 114348621

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole?
The IUPAC name of 5-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole (CID 165390655) is 5-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole.
What is the SMILES notation for 5-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole?
The canonical SMILES for 5-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole is Cc1ccc(-c2ccc3oc(S(=O)Cc4ccc(C(F)(F)F)cc4)nc3c2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole?
The InChIKey is XJQPSEADXLTQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3NO2S/c1-14-2-6-16(7-3-14)17-8-11-20-19(12-17)26-21(28-20)29(27)13-15-4-9-18(10-5-15)22(23,24)25/h2-12H,13H2,1H3.
What are the key properties of 5-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole?
5-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole has a molecular weight of 415.44 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole is sourced from PubChem (CID 165390655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).