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

C20H17F6NO — CID 91600701

IUPAC5-(3-ethyl-5-methylphenyl)-5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-1,2-oxazole
SMILESCCc1cc(C)cc(C2(C(F)(F)F)C=C(c3ccc(C(F)(F)F)cc3)NO2)c1
InChIInChI=1S/C20H17F6NO/c1-3-13-8-12(2)9-16(10-13)18(20(24,25)26)11-17(27-28-18)14-4-6-15(7-5-14)19(21,22)23/h4-11,27H,3H2,1-2H3
InChIKeyMDKDQASKCXUSHH-UHFFFAOYSA-N
MW401.35 g/mol
LogP5.91
Rot. Bonds3

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

5-(3-ethyl-5-methylphenyl)-5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-1,2-oxazole (PubChem CID 91600701) has the molecular formula C20H17F6NO and a molecular weight of 401.35 g/mol. Its IUPAC name is 5-(3-ethyl-5-methylphenyl)-5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-1,2-oxazole.

Molecular Properties

Compound Name5-(3-ethyl-5-methylphenyl)-5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-1,2-oxazole
PubChem CID91600701
Molecular FormulaC20H17F6NO
Molecular Weight401.35 g/mol
Exact Mass401.12
IUPAC Name5-(3-ethyl-5-methylphenyl)-5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-1,2-oxazole
SMILESCCc1cc(C)cc(C2(C(F)(F)F)C=C(c3ccc(C(F)(F)F)cc3)NO2)c1
InChIInChI=1S/C20H17F6NO/c1-3-13-8-12(2)9-16(10-13)18(20(24,25)26)11-17(27-28-18)14-4-6-15(7-5-14)19(21,22)23/h4-11,27H,3H2,1-2H3
InChIKeyMDKDQASKCXUSHH-UHFFFAOYSA-N
XLogP5.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.35
LogP ≤ 55.91
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-fluorophenyl)-5-[3-(methoxymethyl)-5-methylphenyl]-5-(trifluoromethyl)-2H-1,2-oxazole
CID 90684633
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
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
5-(3,5-dimethylphenyl)-5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-1,2-oxazole
CID 90892788
[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methanol
CID 90915028
1-(3-fluoro-4-methylphenyl)-N-phenylmethoxypent-1-en-1-amine
CID 90926595
5-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
CID 90940837

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethyl-5-methylphenyl)-5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-1,2-oxazole?
The IUPAC name of 5-(3-ethyl-5-methylphenyl)-5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-1,2-oxazole (CID 91600701) is 5-(3-ethyl-5-methylphenyl)-5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-1,2-oxazole.
What is the SMILES notation for 5-(3-ethyl-5-methylphenyl)-5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-1,2-oxazole?
The canonical SMILES for 5-(3-ethyl-5-methylphenyl)-5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-1,2-oxazole is CCc1cc(C)cc(C2(C(F)(F)F)C=C(c3ccc(C(F)(F)F)cc3)NO2)c1.
What is the InChIKey of 5-(3-ethyl-5-methylphenyl)-5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-1,2-oxazole?
The InChIKey is MDKDQASKCXUSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6NO/c1-3-13-8-12(2)9-16(10-13)18(20(24,25)26)11-17(27-28-18)14-4-6-15(7-5-14)19(21,22)23/h4-11,27H,3H2,1-2H3.
What are the key properties of 5-(3-ethyl-5-methylphenyl)-5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-1,2-oxazole?
5-(3-ethyl-5-methylphenyl)-5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-1,2-oxazole has a molecular weight of 401.35 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethyl-5-methylphenyl)-5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-1,2-oxazole is sourced from PubChem (CID 91600701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).