2-[5-[2-(1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenol

C23H12F6N2O3 — CID 136835633

IUPAC2-[5-[2-(1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenol
SMILESOc1ccccc1-c1nc2cc(C(c3ccc4ocnc4c3)(C(F)(F)F)C(F)(F)F)ccc2o1
InChIInChI=1S/C23H12F6N2O3/c24-22(25,26)21(23(27,28)29,12-5-7-18-15(9-12)30-11-33-18)13-6-8-19-16(10-13)31-20(34-19)14-3-1-2-4-17(14)32/h1-11,32H
InChIKeyRJDYFLIDJKRMAP-UHFFFAOYSA-N
MW478.35 g/mol
LogP6.75
Rot. Bonds3

About 2-[5-[2-(1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenol

2-[5-[2-(1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenol (PubChem CID 136835633) has the molecular formula C23H12F6N2O3 and a molecular weight of 478.35 g/mol. Its IUPAC name is 2-[5-[2-(1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenol.

Molecular Properties

Compound Name2-[5-[2-(1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenol
PubChem CID136835633
Molecular FormulaC23H12F6N2O3
Molecular Weight478.35 g/mol
Exact Mass478.08
IUPAC Name2-[5-[2-(1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenol
SMILESOc1ccccc1-c1nc2cc(C(c3ccc4ocnc4c3)(C(F)(F)F)C(F)(F)F)ccc2o1
InChIInChI=1S/C23H12F6N2O3/c24-22(25,26)21(23(27,28)29,12-5-7-18-15(9-12)30-11-33-18)13-6-8-19-16(10-13)31-20(34-19)14-3-1-2-4-17(14)32/h1-11,32H
InChIKeyRJDYFLIDJKRMAP-UHFFFAOYSA-N
XLogP6.75
TPSA72.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.35
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-(1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(4-prop-2-enoxyphenyl)-1,3-benzoxazole
CID 155173770
5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]propan-2-yl]-2-phenyl-1,3-benzoxazole
CID 144938043
tetrakis(2-(5-methyl-1,3-benzoxazol-2-yl)phenol);zirconium
CID 173044170
bis(2-(1,3-benzoxazol-2-yl)phenol);ytterbium
CID 157356181
2-naphtho[2,3-f][1,3]benzoxazol-2-ylphenol
CID 137169500
5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole
CID 46085757
bis(2-(1,3-benzoxazol-2-yl)phenol);oxovanadium
CID 162253412
5-tert-butyl-2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)naphthalen-1-yl]-1,3-benzoxazole
CID 18381170
2-(2-ethylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 118128168
5-(1,1,2,2,2-pentafluoroethyl)-2-pyridin-4-yl-1,3-benzoxazole
CID 86651046
2-(5-cyclohexa-1,3-dien-1-yl-1,3-benzoxazol-2-yl)phenol
CID 143430722
tetrakis(2-(1,3-benzothiazol-2-yl)phenol);tetrakis(2-(1,3-benzoxazol-2-yl)phenol);zinc
CID 160581752

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenol?
The IUPAC name of 2-[5-[2-(1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenol (CID 136835633) is 2-[5-[2-(1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenol.
What is the SMILES notation for 2-[5-[2-(1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenol?
The canonical SMILES for 2-[5-[2-(1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenol is Oc1ccccc1-c1nc2cc(C(c3ccc4ocnc4c3)(C(F)(F)F)C(F)(F)F)ccc2o1.
What is the InChIKey of 2-[5-[2-(1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenol?
The InChIKey is RJDYFLIDJKRMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12F6N2O3/c24-22(25,26)21(23(27,28)29,12-5-7-18-15(9-12)30-11-33-18)13-6-8-19-16(10-13)31-20(34-19)14-3-1-2-4-17(14)32/h1-11,32H.
What are the key properties of 2-[5-[2-(1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenol?
2-[5-[2-(1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenol has a molecular weight of 478.35 g/mol, XLogP of 6.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenol is sourced from PubChem (CID 136835633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).