4-[3,5-bis(trifluoromethyl)phenyl]-5-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-1,3-oxazole

C22H8F12N2O2 — CID 163653403

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]-5-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-1,3-oxazole
SMILESFC(F)(F)c1cc(-c2ncoc2-c2ocnc2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H8F12N2O2/c23-19(24,25)11-1-9(2-12(5-11)20(26,27)28)15-17(37-7-35-15)18-16(36-8-38-18)10-3-13(21(29,30)31)6-14(4-10)22(32,33)34/h1-8H
InChIKeyIODJCAVTZFIBAP-UHFFFAOYSA-N
MW560.29 g/mol
LogP8.74
Rot. Bonds3

About 4-[3,5-bis(trifluoromethyl)phenyl]-5-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-1,3-oxazole

4-[3,5-bis(trifluoromethyl)phenyl]-5-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-1,3-oxazole (PubChem CID 163653403) has the molecular formula C22H8F12N2O2 and a molecular weight of 560.29 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-5-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-1,3-oxazole.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]-5-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-1,3-oxazole
PubChem CID163653403
Molecular FormulaC22H8F12N2O2
Molecular Weight560.29 g/mol
Exact Mass560.04
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]-5-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-1,3-oxazole
SMILESFC(F)(F)c1cc(-c2ncoc2-c2ocnc2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H8F12N2O2/c23-19(24,25)11-1-9(2-12(5-11)20(26,27)28)15-17(37-7-35-15)18-16(36-8-38-18)10-3-13(21(29,30)31)6-14(4-10)22(32,33)34/h1-8H
InChIKeyIODJCAVTZFIBAP-UHFFFAOYSA-N
XLogP8.74
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.29
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-5-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-1,3-oxazole?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-5-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-1,3-oxazole (CID 163653403) is 4-[3,5-bis(trifluoromethyl)phenyl]-5-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-1,3-oxazole.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-5-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-1,3-oxazole?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-5-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-1,3-oxazole is FC(F)(F)c1cc(-c2ncoc2-c2ocnc2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-5-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-1,3-oxazole?
The InChIKey is IODJCAVTZFIBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H8F12N2O2/c23-19(24,25)11-1-9(2-12(5-11)20(26,27)28)15-17(37-7-35-15)18-16(36-8-38-18)10-3-13(21(29,30)31)6-14(4-10)22(32,33)34/h1-8H.
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-5-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-1,3-oxazole?
4-[3,5-bis(trifluoromethyl)phenyl]-5-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-1,3-oxazole has a molecular weight of 560.29 g/mol, XLogP of 8.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)phenyl]-5-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-1,3-oxazole is sourced from PubChem (CID 163653403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).