3-(4-methylphenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole

C18H13F6NO — CID 90967530

IUPAC3-(4-methylphenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole
SMILESCc1ccc(C2=CC(c3cccc(C(F)(F)F)c3)(C(F)(F)F)ON2)cc1
InChIInChI=1S/C18H13F6NO/c1-11-5-7-12(8-6-11)15-10-16(26-25-15,18(22,23)24)13-3-2-4-14(9-13)17(19,20)21/h2-10,25H,1H3
InChIKeyITAAXUPRTKPACF-UHFFFAOYSA-N
MW373.30 g/mol
LogP5.35
Rot. Bonds2

About 3-(4-methylphenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole

3-(4-methylphenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole (PubChem CID 90967530) has the molecular formula C18H13F6NO and a molecular weight of 373.30 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole
PubChem CID90967530
Molecular FormulaC18H13F6NO
Molecular Weight373.30 g/mol
Exact Mass373.09
IUPAC Name3-(4-methylphenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole
SMILESCc1ccc(C2=CC(c3cccc(C(F)(F)F)c3)(C(F)(F)F)ON2)cc1
InChIInChI=1S/C18H13F6NO/c1-11-5-7-12(8-6-11)15-10-16(26-25-15,18(22,23)24)13-3-2-4-14(9-13)17(19,20)21/h2-10,25H,1H3
InChIKeyITAAXUPRTKPACF-UHFFFAOYSA-N
XLogP5.35
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.30
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclopropylidene-N-[(2-methyl-3-phenylphenyl)methoxy]-1-[4-(trifluoromethyl)phenyl]methanamine
CID 53737594
1-[3,5-bis(trifluoromethyl)phenyl]-N-phenylmethoxyethenamine
CID 57100784
3-[4-(1-Aminoethyl)phenyl]-5-[3,5-bis(trifluoromethyl)phenyl]-5-trifluoromethyl-4,5-dihydroisoxazole
CID 86761694
3-(4-fluorophenyl)-5-[3-(methoxymethyl)-5-methylphenyl]-5-(trifluoromethyl)-2H-1,2-oxazole
CID 90684633
5-(3,5-dichlorophenyl)-3-(4-fluoro-3-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
CID 90687880
3-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole
CID 90694416
3-(4-chlorophenyl)-5-(3-ethyl-5-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
CID 90718944
5-(3,5-dichlorophenyl)-3-(4-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
CID 90737890
[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-chlorophenyl]methanamine
CID 90802308
3-(4-fluorophenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole
CID 90810848
2-fluoro-5-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazol-3-yl]benzonitrile
CID 90839371
4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]aniline
CID 90890780

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole?
The IUPAC name of 3-(4-methylphenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole (CID 90967530) is 3-(4-methylphenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole.
What is the SMILES notation for 3-(4-methylphenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole?
The canonical SMILES for 3-(4-methylphenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole is Cc1ccc(C2=CC(c3cccc(C(F)(F)F)c3)(C(F)(F)F)ON2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole?
The InChIKey is ITAAXUPRTKPACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F6NO/c1-11-5-7-12(8-6-11)15-10-16(26-25-15,18(22,23)24)13-3-2-4-14(9-13)17(19,20)21/h2-10,25H,1H3.
What are the key properties of 3-(4-methylphenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole?
3-(4-methylphenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole has a molecular weight of 373.30 g/mol, XLogP of 5.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole is sourced from PubChem (CID 90967530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).