1,3-benzoxazol-5-yl 2,4-difluorobenzoate

C14H7F2NO3 — CID 110494381

IUPAC1,3-benzoxazol-5-yl 2,4-difluorobenzoate
SMILESO=C(Oc1ccc2ocnc2c1)c1ccc(F)cc1F
InChIInChI=1S/C14H7F2NO3/c15-8-1-3-10(11(16)5-8)14(18)20-9-2-4-13-12(6-9)17-7-19-13/h1-7H
InChIKeyGKAIGZVJVXFEOV-UHFFFAOYSA-N
MW275.21 g/mol
LogP3.33
Rot. Bonds2

About 1,3-benzoxazol-5-yl 2,4-difluorobenzoate

1,3-benzoxazol-5-yl 2,4-difluorobenzoate (PubChem CID 110494381) has the molecular formula C14H7F2NO3 and a molecular weight of 275.21 g/mol. Its IUPAC name is 1,3-benzoxazol-5-yl 2,4-difluorobenzoate.

Molecular Properties

Compound Name1,3-benzoxazol-5-yl 2,4-difluorobenzoate
PubChem CID110494381
Molecular FormulaC14H7F2NO3
Molecular Weight275.21 g/mol
Exact Mass275.04
IUPAC Name1,3-benzoxazol-5-yl 2,4-difluorobenzoate
SMILESO=C(Oc1ccc2ocnc2c1)c1ccc(F)cc1F
InChIInChI=1S/C14H7F2NO3/c15-8-1-3-10(11(16)5-8)14(18)20-9-2-4-13-12(6-9)17-7-19-13/h1-7H
InChIKeyGKAIGZVJVXFEOV-UHFFFAOYSA-N
XLogP3.33
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.21
LogP ≤ 53.33
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 3-fluorobenzoate
CID 110494253
1,3-benzoxazol-5-yl tert-butyl carbonate
CID 110494363
(2-acetyl-5-methoxyphenyl) 2,4-difluorobenzoate
CID 17409562
1,3-benzoxazol-5-yl 3-methoxy-4-nitrobenzoate
CID 110494370
1,3-benzoxazol-5-yl 2-(2,4-dichlorophenoxy)propanoate
CID 110494316
carbamoyl 2,4-difluorobenzoate
CID 21202786
(2-phenyl-1,3-benzoxazol-6-yl) 2,5-difluorobenzoate
CID 110494685
(4-fluorophenyl) 2,4-difluorobenzoate;4-methylcyclohexane-1-carbonyl fluoride;molecular hydrogen
CID 161307729
3-(1,3-benzoxazol-5-yloxymethyl)benzoic acid
CID 117098204
(2,4-dichloronaphthalen-1-yl) 2,4-difluorobenzoate
CID 91717057
[4-(2-fluorobenzoyl)oxyphenyl] 2-fluorobenzoate
CID 579414
(4-cyanophenyl) 2-bromo-4-fluorobenzoate
CID 27666872

Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-5-yl 2,4-difluorobenzoate?
The IUPAC name of 1,3-benzoxazol-5-yl 2,4-difluorobenzoate (CID 110494381) is 1,3-benzoxazol-5-yl 2,4-difluorobenzoate.
What is the SMILES notation for 1,3-benzoxazol-5-yl 2,4-difluorobenzoate?
The canonical SMILES for 1,3-benzoxazol-5-yl 2,4-difluorobenzoate is O=C(Oc1ccc2ocnc2c1)c1ccc(F)cc1F.
What is the InChIKey of 1,3-benzoxazol-5-yl 2,4-difluorobenzoate?
The InChIKey is GKAIGZVJVXFEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F2NO3/c15-8-1-3-10(11(16)5-8)14(18)20-9-2-4-13-12(6-9)17-7-19-13/h1-7H.
What are the key properties of 1,3-benzoxazol-5-yl 2,4-difluorobenzoate?
1,3-benzoxazol-5-yl 2,4-difluorobenzoate has a molecular weight of 275.21 g/mol, XLogP of 3.33, 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 2,4-difluorobenzoate is sourced from PubChem (CID 110494381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).