2-(4-ethylsulfinylphenyl)-5-(trifluoromethyl)-1,3-benzoxazole

C16H12F3NO2S — CID 118035627

IUPAC2-(4-ethylsulfinylphenyl)-5-(trifluoromethyl)-1,3-benzoxazole
SMILESCCS(=O)c1ccc(-c2nc3cc(C(F)(F)F)ccc3o2)cc1
InChIInChI=1S/C16H12F3NO2S/c1-2-23(21)12-6-3-10(4-7-12)15-20-13-9-11(16(17,18)19)5-8-14(13)22-15/h3-9H,2H2,1H3
InChIKeyBVKMKKNSFCTCFV-UHFFFAOYSA-N
MW339.34 g/mol
LogP4.64
Rot. Bonds3

About 2-(4-ethylsulfinylphenyl)-5-(trifluoromethyl)-1,3-benzoxazole

2-(4-ethylsulfinylphenyl)-5-(trifluoromethyl)-1,3-benzoxazole (PubChem CID 118035627) has the molecular formula C16H12F3NO2S and a molecular weight of 339.34 g/mol. Its IUPAC name is 2-(4-ethylsulfinylphenyl)-5-(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(4-ethylsulfinylphenyl)-5-(trifluoromethyl)-1,3-benzoxazole
PubChem CID118035627
Molecular FormulaC16H12F3NO2S
Molecular Weight339.34 g/mol
Exact Mass339.05
IUPAC Name2-(4-ethylsulfinylphenyl)-5-(trifluoromethyl)-1,3-benzoxazole
SMILESCCS(=O)c1ccc(-c2nc3cc(C(F)(F)F)ccc3o2)cc1
InChIInChI=1S/C16H12F3NO2S/c1-2-23(21)12-6-3-10(4-7-12)15-20-13-9-11(16(17,18)19)5-8-14(13)22-15/h3-9H,2H2,1H3
InChIKeyBVKMKKNSFCTCFV-UHFFFAOYSA-N
XLogP4.64
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carbaldehyde
CID 145125429
[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]methanamine
CID 82357703
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-propyl-5-(trifluoromethyl)-1,3-benzoxazole
CID 82231280
2-(3-ethyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 66880572
N-ethyl-N-(2-hydroxyethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide
CID 25310917
4-(5-tert-butyl-1,3-benzoxazol-2-yl)-N,N-diethylaniline
CID 67333199
2-(3-methylsulfinyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 66879671
5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]propan-2-yl]-2-phenyl-1,3-benzoxazole
CID 144938043
2-pyridin-4-yl-5-(1,1,1,2-tetrafluoropropan-2-yl)-1,3-benzoxazole
CID 58148180
5-(1,1,2,2,2-pentafluoroethyl)-2-pyridin-4-yl-1,3-benzoxazole
CID 86651046
2-(2-ethylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 118128168

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfinylphenyl)-5-(trifluoromethyl)-1,3-benzoxazole?
The IUPAC name of 2-(4-ethylsulfinylphenyl)-5-(trifluoromethyl)-1,3-benzoxazole (CID 118035627) is 2-(4-ethylsulfinylphenyl)-5-(trifluoromethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(4-ethylsulfinylphenyl)-5-(trifluoromethyl)-1,3-benzoxazole?
The canonical SMILES for 2-(4-ethylsulfinylphenyl)-5-(trifluoromethyl)-1,3-benzoxazole is CCS(=O)c1ccc(-c2nc3cc(C(F)(F)F)ccc3o2)cc1.
What is the InChIKey of 2-(4-ethylsulfinylphenyl)-5-(trifluoromethyl)-1,3-benzoxazole?
The InChIKey is BVKMKKNSFCTCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO2S/c1-2-23(21)12-6-3-10(4-7-12)15-20-13-9-11(16(17,18)19)5-8-14(13)22-15/h3-9H,2H2,1H3.
What are the key properties of 2-(4-ethylsulfinylphenyl)-5-(trifluoromethyl)-1,3-benzoxazole?
2-(4-ethylsulfinylphenyl)-5-(trifluoromethyl)-1,3-benzoxazole has a molecular weight of 339.34 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfinylphenyl)-5-(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 118035627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).