2-[3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]-1,3-benzoxazole

C27H15F6NO — CID 171056439

IUPAC2-[3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]-1,3-benzoxazole
SMILESFC(F)(F)c1cc(-c2ccc(-c3cccc(-c4nc5ccccc5o4)c3)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H15F6NO/c28-26(29,30)21-13-20(14-22(15-21)27(31,32)33)17-10-8-16(9-11-17)18-4-3-5-19(12-18)25-34-23-6-1-2-7-24(23)35-25/h1-15H
InChIKeyNJOVANZBLVIANL-UHFFFAOYSA-N
MW483.41 g/mol
LogP8.87
Rot. Bonds3

About 2-[3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]-1,3-benzoxazole

2-[3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]-1,3-benzoxazole (PubChem CID 171056439) has the molecular formula C27H15F6NO and a molecular weight of 483.41 g/mol. Its IUPAC name is 2-[3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]-1,3-benzoxazole
PubChem CID171056439
Molecular FormulaC27H15F6NO
Molecular Weight483.41 g/mol
Exact Mass483.11
IUPAC Name2-[3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]-1,3-benzoxazole
SMILESFC(F)(F)c1cc(-c2ccc(-c3cccc(-c4nc5ccccc5o4)c3)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H15F6NO/c28-26(29,30)21-13-20(14-22(15-21)27(31,32)33)17-10-8-16(9-11-17)18-4-3-5-19(12-18)25-34-23-6-1-2-7-24(23)35-25/h1-15H
InChIKeyNJOVANZBLVIANL-UHFFFAOYSA-N
XLogP8.87
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.41
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]-1,3-benzoxazole (CID 171056439) is 2-[3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]-1,3-benzoxazole is FC(F)(F)c1cc(-c2ccc(-c3cccc(-c4nc5ccccc5o4)c3)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]-1,3-benzoxazole?
The InChIKey is NJOVANZBLVIANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15F6NO/c28-26(29,30)21-13-20(14-22(15-21)27(31,32)33)17-10-8-16(9-11-17)18-4-3-5-19(12-18)25-34-23-6-1-2-7-24(23)35-25/h1-15H.
What are the key properties of 2-[3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]-1,3-benzoxazole?
2-[3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]-1,3-benzoxazole has a molecular weight of 483.41 g/mol, XLogP of 8.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 171056439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).