1,3-benzoxazol-5-yl 3-fluorobenzoate

C14H8FNO3 — CID 110494253

IUPAC1,3-benzoxazol-5-yl 3-fluorobenzoate
SMILESO=C(Oc1ccc2ocnc2c1)c1cccc(F)c1
InChIInChI=1S/C14H8FNO3/c15-10-3-1-2-9(6-10)14(17)19-11-4-5-13-12(7-11)16-8-18-13/h1-8H
InChIKeyVTGIPWCBKLZYAP-UHFFFAOYSA-N
MW257.22 g/mol
LogP3.19
Rot. Bonds2

About 1,3-benzoxazol-5-yl 3-fluorobenzoate

1,3-benzoxazol-5-yl 3-fluorobenzoate (PubChem CID 110494253) has the molecular formula C14H8FNO3 and a molecular weight of 257.22 g/mol. Its IUPAC name is 1,3-benzoxazol-5-yl 3-fluorobenzoate.

Molecular Properties

Compound Name1,3-benzoxazol-5-yl 3-fluorobenzoate
PubChem CID110494253
Molecular FormulaC14H8FNO3
Molecular Weight257.22 g/mol
Exact Mass257.05
IUPAC Name1,3-benzoxazol-5-yl 3-fluorobenzoate
SMILESO=C(Oc1ccc2ocnc2c1)c1cccc(F)c1
InChIInChI=1S/C14H8FNO3/c15-10-3-1-2-9(6-10)14(17)19-11-4-5-13-12(7-11)16-8-18-13/h1-8H
InChIKeyVTGIPWCBKLZYAP-UHFFFAOYSA-N
XLogP3.19
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.22
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1,3-benzoxazol-5-yl 2,4-difluorobenzoate
CID 110494381
1,3-benzoxazol-5-yl 3-methoxy-4-nitrobenzoate
CID 110494370
(2-oxochromen-7-yl) 3-fluorobenzoate
CID 7920952
N-[2-(1,3-benzoxazol-5-yl)ethyl]-3-fluorobenzamide
CID 110707351
3-(1,3-benzoxazol-5-yloxymethyl)benzoic acid
CID 117098204
1,3-benzoxazol-5-yl tert-butyl carbonate
CID 110494363
1,3-benzoxazol-5-yl 2-methoxyacetate
CID 110494308
1,3-benzoxazol-5-yl 2-(2,6-dimethylphenoxy)acetate
CID 110494296
bis(4-fluorophenyl) benzene-1,3-dicarboxylate
CID 1116137
(3-fluorophenyl) 3-hydroxybenzoate
CID 174105662
1,3-benzoxazol-5-yl cyclobutanecarboxylate
CID 110494343
(4-propylphenyl) 3-fluorobenzoate
CID 19175128

Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-5-yl 3-fluorobenzoate?
The IUPAC name of 1,3-benzoxazol-5-yl 3-fluorobenzoate (CID 110494253) is 1,3-benzoxazol-5-yl 3-fluorobenzoate.
What is the SMILES notation for 1,3-benzoxazol-5-yl 3-fluorobenzoate?
The canonical SMILES for 1,3-benzoxazol-5-yl 3-fluorobenzoate is O=C(Oc1ccc2ocnc2c1)c1cccc(F)c1.
What is the InChIKey of 1,3-benzoxazol-5-yl 3-fluorobenzoate?
The InChIKey is VTGIPWCBKLZYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8FNO3/c15-10-3-1-2-9(6-10)14(17)19-11-4-5-13-12(7-11)16-8-18-13/h1-8H.
What are the key properties of 1,3-benzoxazol-5-yl 3-fluorobenzoate?
1,3-benzoxazol-5-yl 3-fluorobenzoate has a molecular weight of 257.22 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazol-5-yl 3-fluorobenzoate is sourced from PubChem (CID 110494253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).