2-[3,5-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazole

C15H6BrF6NO — CID 23025660

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazole
SMILESFC(F)(F)c1cc(-c2nc3ccc(Br)cc3o2)cc(C(F)(F)F)c1
InChIInChI=1S/C15H6BrF6NO/c16-10-1-2-11-12(6-10)24-13(23-11)7-3-8(14(17,18)19)5-9(4-7)15(20,21)22/h1-6H
InChIKeyOHBLOIREBBCZNB-UHFFFAOYSA-N
MW410.11 g/mol
LogP6.29
Rot. Bonds1

About 2-[3,5-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazole

2-[3,5-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazole (PubChem CID 23025660) has the molecular formula C15H6BrF6NO and a molecular weight of 410.11 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazole
PubChem CID23025660
Molecular FormulaC15H6BrF6NO
Molecular Weight410.11 g/mol
Exact Mass408.95
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazole
SMILESFC(F)(F)c1cc(-c2nc3ccc(Br)cc3o2)cc(C(F)(F)F)c1
InChIInChI=1S/C15H6BrF6NO/c16-10-1-2-11-12(6-10)24-13(23-11)7-3-8(14(17,18)19)5-9(4-7)15(20,21)22/h1-6H
InChIKeyOHBLOIREBBCZNB-UHFFFAOYSA-N
XLogP6.29
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.11
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazole?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazole (CID 23025660) is 2-[3,5-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazole.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazole?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazole is FC(F)(F)c1cc(-c2nc3ccc(Br)cc3o2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazole?
The InChIKey is OHBLOIREBBCZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6BrF6NO/c16-10-1-2-11-12(6-10)24-13(23-11)7-3-8(14(17,18)19)5-9(4-7)15(20,21)22/h1-6H.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazole?
2-[3,5-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazole has a molecular weight of 410.11 g/mol, XLogP of 6.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazole is sourced from PubChem (CID 23025660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).