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

C20H17F6NO2 — CID 91102428

IUPAC5-[3-(methoxymethyl)-5-methylphenyl]-5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-1,2-oxazole
SMILESCOCc1cc(C)cc(C2(C(F)(F)F)C=C(c3ccc(C(F)(F)F)cc3)NO2)c1
InChIInChI=1S/C20H17F6NO2/c1-12-7-13(11-28-2)9-16(8-12)18(20(24,25)26)10-17(27-29-18)14-3-5-15(6-4-14)19(21,22)23/h3-10,27H,11H2,1-2H3
InChIKeyQOMCBSXRDGIQAA-UHFFFAOYSA-N
MW417.35 g/mol
LogP5.49
Rot. Bonds4

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

5-[3-(methoxymethyl)-5-methylphenyl]-5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-1,2-oxazole (PubChem CID 91102428) has the molecular formula C20H17F6NO2 and a molecular weight of 417.35 g/mol. Its IUPAC name is 5-[3-(methoxymethyl)-5-methylphenyl]-5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-1,2-oxazole.

Molecular Properties

Compound Name5-[3-(methoxymethyl)-5-methylphenyl]-5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-1,2-oxazole
PubChem CID91102428
Molecular FormulaC20H17F6NO2
Molecular Weight417.35 g/mol
Exact Mass417.12
IUPAC Name5-[3-(methoxymethyl)-5-methylphenyl]-5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-1,2-oxazole
SMILESCOCc1cc(C)cc(C2(C(F)(F)F)C=C(c3ccc(C(F)(F)F)cc3)NO2)c1
InChIInChI=1S/C20H17F6NO2/c1-12-7-13(11-28-2)9-16(8-12)18(20(24,25)26)10-17(27-29-18)14-3-5-15(6-4-14)19(21,22)23/h3-10,27H,11H2,1-2H3
InChIKeyQOMCBSXRDGIQAA-UHFFFAOYSA-N
XLogP5.49
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.35
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(1,1,1-Trifluoro-2-methoxypropan-2-yl)phenyl]ethenamine
CID 89070699
3-(4-fluorophenyl)-5-[3-(methoxymethyl)-5-methylphenyl]-5-(trifluoromethyl)-2H-1,2-oxazole
CID 90684633
3-(4-chlorophenyl)-5-[3-(methoxymethyl)-5-methylphenyl]-5-(trifluoromethyl)-2H-1,2-oxazole
CID 90703758
3-(4-fluorophenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole
CID 90810848
1-[3-fluoro-4-(methoxymethyl)phenyl]-N-phenylmethoxybut-1-en-1-amine
CID 90825807
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
5-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
CID 90940837
3-(4-methylphenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole
CID 90967530
5-(3,5-diethylphenyl)-3-(4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
CID 91004451
5-[3,5-bis(trifluoromethyl)phenyl]-3-(4-ethylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
CID 91036739
5-(3-ethyl-5-methylphenyl)-3-(4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
CID 91222088

Frequently Asked Questions

What is the IUPAC name of 5-[3-(methoxymethyl)-5-methylphenyl]-5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-1,2-oxazole?
The IUPAC name of 5-[3-(methoxymethyl)-5-methylphenyl]-5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-1,2-oxazole (CID 91102428) is 5-[3-(methoxymethyl)-5-methylphenyl]-5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-1,2-oxazole.
What is the SMILES notation for 5-[3-(methoxymethyl)-5-methylphenyl]-5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-1,2-oxazole?
The canonical SMILES for 5-[3-(methoxymethyl)-5-methylphenyl]-5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-1,2-oxazole is COCc1cc(C)cc(C2(C(F)(F)F)C=C(c3ccc(C(F)(F)F)cc3)NO2)c1.
What is the InChIKey of 5-[3-(methoxymethyl)-5-methylphenyl]-5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-1,2-oxazole?
The InChIKey is QOMCBSXRDGIQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6NO2/c1-12-7-13(11-28-2)9-16(8-12)18(20(24,25)26)10-17(27-29-18)14-3-5-15(6-4-14)19(21,22)23/h3-10,27H,11H2,1-2H3.
What are the key properties of 5-[3-(methoxymethyl)-5-methylphenyl]-5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-1,2-oxazole?
5-[3-(methoxymethyl)-5-methylphenyl]-5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-1,2-oxazole has a molecular weight of 417.35 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(methoxymethyl)-5-methylphenyl]-5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-1,2-oxazole is sourced from PubChem (CID 91102428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).