2-benzo[f][1,3]benzoxazol-2-yl-4-(trifluoromethyl)phenol

C18H10F3NO2 — CID 137169484

IUPAC2-benzo[f][1,3]benzoxazol-2-yl-4-(trifluoromethyl)phenol
SMILESOc1ccc(C(F)(F)F)cc1-c1nc2cc3ccccc3cc2o1
InChIInChI=1S/C18H10F3NO2/c19-18(20,21)12-5-6-15(23)13(9-12)17-22-14-7-10-3-1-2-4-11(10)8-16(14)24-17/h1-9,23H
InChIKeyVSFBFXQAVFQBLD-UHFFFAOYSA-N
MW329.28 g/mol
LogP5.37
Rot. Bonds1

About 2-benzo[f][1,3]benzoxazol-2-yl-4-(trifluoromethyl)phenol

2-benzo[f][1,3]benzoxazol-2-yl-4-(trifluoromethyl)phenol (PubChem CID 137169484) has the molecular formula C18H10F3NO2 and a molecular weight of 329.28 g/mol. Its IUPAC name is 2-benzo[f][1,3]benzoxazol-2-yl-4-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-benzo[f][1,3]benzoxazol-2-yl-4-(trifluoromethyl)phenol
PubChem CID137169484
Molecular FormulaC18H10F3NO2
Molecular Weight329.28 g/mol
Exact Mass329.07
IUPAC Name2-benzo[f][1,3]benzoxazol-2-yl-4-(trifluoromethyl)phenol
SMILESOc1ccc(C(F)(F)F)cc1-c1nc2cc3ccccc3cc2o1
InChIInChI=1S/C18H10F3NO2/c19-18(20,21)12-5-6-15(23)13(9-12)17-22-14-7-10-3-1-2-4-11(10)8-16(14)24-17/h1-9,23H
InChIKeyVSFBFXQAVFQBLD-UHFFFAOYSA-N
XLogP5.37
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.28
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzo[f][1,3]benzoxazol-2-yl-4-(trifluoromethyl)phenol?
The IUPAC name of 2-benzo[f][1,3]benzoxazol-2-yl-4-(trifluoromethyl)phenol (CID 137169484) is 2-benzo[f][1,3]benzoxazol-2-yl-4-(trifluoromethyl)phenol.
What is the SMILES notation for 2-benzo[f][1,3]benzoxazol-2-yl-4-(trifluoromethyl)phenol?
The canonical SMILES for 2-benzo[f][1,3]benzoxazol-2-yl-4-(trifluoromethyl)phenol is Oc1ccc(C(F)(F)F)cc1-c1nc2cc3ccccc3cc2o1.
What is the InChIKey of 2-benzo[f][1,3]benzoxazol-2-yl-4-(trifluoromethyl)phenol?
The InChIKey is VSFBFXQAVFQBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F3NO2/c19-18(20,21)12-5-6-15(23)13(9-12)17-22-14-7-10-3-1-2-4-11(10)8-16(14)24-17/h1-9,23H.
What are the key properties of 2-benzo[f][1,3]benzoxazol-2-yl-4-(trifluoromethyl)phenol?
2-benzo[f][1,3]benzoxazol-2-yl-4-(trifluoromethyl)phenol has a molecular weight of 329.28 g/mol, XLogP of 5.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzo[f][1,3]benzoxazol-2-yl-4-(trifluoromethyl)phenol is sourced from PubChem (CID 137169484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).