[3-(trifluoromethyl)phenyl] 2,1,3-benzoxadiazole-5-carboxylate

C14H7F3N2O3 — CID 2823003

IUPAC[3-(trifluoromethyl)phenyl] 2,1,3-benzoxadiazole-5-carboxylate
SMILESO=C(Oc1cccc(C(F)(F)F)c1)c1ccc2nonc2c1
InChIInChI=1S/C14H7F3N2O3/c15-14(16,17)9-2-1-3-10(7-9)21-13(20)8-4-5-11-12(6-8)19-22-18-11/h1-7H
InChIKeyPARJRRJCBNXCLT-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.46
Rot. Bonds2

About [3-(trifluoromethyl)phenyl] 2,1,3-benzoxadiazole-5-carboxylate

[3-(trifluoromethyl)phenyl] 2,1,3-benzoxadiazole-5-carboxylate (PubChem CID 2823003) has the molecular formula C14H7F3N2O3 and a molecular weight of 308.22 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl] 2,1,3-benzoxadiazole-5-carboxylate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl] 2,1,3-benzoxadiazole-5-carboxylate
PubChem CID2823003
Molecular FormulaC14H7F3N2O3
Molecular Weight308.22 g/mol
Exact Mass308.04
IUPAC Name[3-(trifluoromethyl)phenyl] 2,1,3-benzoxadiazole-5-carboxylate
SMILESO=C(Oc1cccc(C(F)(F)F)c1)c1ccc2nonc2c1
InChIInChI=1S/C14H7F3N2O3/c15-14(16,17)9-2-1-3-10(7-9)21-13(20)8-4-5-11-12(6-8)19-22-18-11/h1-7H
InChIKeyPARJRRJCBNXCLT-UHFFFAOYSA-N
XLogP3.46
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Methoxyphenyl 2,1,3-benzothiadiazole-5-carboxylate
CID 753016
Benzo[1,2,5]thiadiazole-5-carboxylic acid 2-methoxy-phenyl ester
CID 753020
4-Tert-butylphenyl 2,1,3-benzothiadiazole-5-carboxylate
CID 2874732
Benzo[1,2,5]thiadiazole-5-carboxylic acid phenyl ester
CID 798047
4-[(3-Oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde
CID 44560379
2-[(3-Oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde
CID 118717908
(4-Methoxyphenyl) 2,1,3-benzoxadiazole-5-carboxylate
CID 2823002
3-[(3-Oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde
CID 118717877
(4-Chlorophenyl) 2,1,3-benzoxadiazole-5-carboxylate
CID 2823000
(2,3-Difluorophenyl) 2,1,3-benzoxadiazole-5-carboxylate
CID 2823004
(4-Sulfamoylphenyl) 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate
CID 177379048
(2-Oxochromen-6-yl) 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate
CID 177379056

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl] 2,1,3-benzoxadiazole-5-carboxylate?
The IUPAC name of [3-(trifluoromethyl)phenyl] 2,1,3-benzoxadiazole-5-carboxylate (CID 2823003) is [3-(trifluoromethyl)phenyl] 2,1,3-benzoxadiazole-5-carboxylate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl] 2,1,3-benzoxadiazole-5-carboxylate?
The canonical SMILES for [3-(trifluoromethyl)phenyl] 2,1,3-benzoxadiazole-5-carboxylate is O=C(Oc1cccc(C(F)(F)F)c1)c1ccc2nonc2c1.
What is the InChIKey of [3-(trifluoromethyl)phenyl] 2,1,3-benzoxadiazole-5-carboxylate?
The InChIKey is PARJRRJCBNXCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F3N2O3/c15-14(16,17)9-2-1-3-10(7-9)21-13(20)8-4-5-11-12(6-8)19-22-18-11/h1-7H.
What are the key properties of [3-(trifluoromethyl)phenyl] 2,1,3-benzoxadiazole-5-carboxylate?
[3-(trifluoromethyl)phenyl] 2,1,3-benzoxadiazole-5-carboxylate has a molecular weight of 308.22 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl] 2,1,3-benzoxadiazole-5-carboxylate is sourced from PubChem (CID 2823003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).