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

C20H14F9NO — CID 91036739

IUPAC5-[3,5-bis(trifluoromethyl)phenyl]-3-(4-ethylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
SMILESCCc1ccc(C2=CC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)ON2)cc1
InChIInChI=1S/C20H14F9NO/c1-2-11-3-5-12(6-4-11)16-10-17(31-30-16,20(27,28)29)13-7-14(18(21,22)23)9-15(8-13)19(24,25)26/h3-10,30H,2H2,1H3
InChIKeyRPYRKINSRMNDDW-UHFFFAOYSA-N
MW455.32 g/mol
LogP6.62
Rot. Bonds3

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

5-[3,5-bis(trifluoromethyl)phenyl]-3-(4-ethylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole (PubChem CID 91036739) has the molecular formula C20H14F9NO and a molecular weight of 455.32 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)phenyl]-3-(4-ethylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole.

Molecular Properties

Compound Name5-[3,5-bis(trifluoromethyl)phenyl]-3-(4-ethylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
PubChem CID91036739
Molecular FormulaC20H14F9NO
Molecular Weight455.32 g/mol
Exact Mass455.09
IUPAC Name5-[3,5-bis(trifluoromethyl)phenyl]-3-(4-ethylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
SMILESCCc1ccc(C2=CC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)ON2)cc1
InChIInChI=1S/C20H14F9NO/c1-2-11-3-5-12(6-4-11)16-10-17(31-30-16,20(27,28)29)13-7-14(18(21,22)23)9-15(8-13)19(24,25)26/h3-10,30H,2H2,1H3
InChIKeyRPYRKINSRMNDDW-UHFFFAOYSA-N
XLogP6.62
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.32
LogP ≤ 56.62
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 5-[3,5-bis(trifluoromethyl)phenyl]-3-(4-ethylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole?
The IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-3-(4-ethylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole (CID 91036739) is 5-[3,5-bis(trifluoromethyl)phenyl]-3-(4-ethylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole.
What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)phenyl]-3-(4-ethylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole?
The canonical SMILES for 5-[3,5-bis(trifluoromethyl)phenyl]-3-(4-ethylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole is CCc1ccc(C2=CC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)ON2)cc1.
What is the InChIKey of 5-[3,5-bis(trifluoromethyl)phenyl]-3-(4-ethylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole?
The InChIKey is RPYRKINSRMNDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F9NO/c1-2-11-3-5-12(6-4-11)16-10-17(31-30-16,20(27,28)29)13-7-14(18(21,22)23)9-15(8-13)19(24,25)26/h3-10,30H,2H2,1H3.
What are the key properties of 5-[3,5-bis(trifluoromethyl)phenyl]-3-(4-ethylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole?
5-[3,5-bis(trifluoromethyl)phenyl]-3-(4-ethylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole has a molecular weight of 455.32 g/mol, XLogP of 6.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(trifluoromethyl)phenyl]-3-(4-ethylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole is sourced from PubChem (CID 91036739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).