4-(4-chloro-3-fluorophenoxy)-2,1,3-benzoxadiazol-7-amine

C12H7ClFN3O2 — CID 82717264

IUPAC4-(4-chloro-3-fluorophenoxy)-2,1,3-benzoxadiazol-7-amine
SMILESNc1ccc(Oc2ccc(Cl)c(F)c2)c2nonc12
InChIInChI=1S/C12H7ClFN3O2/c13-7-2-1-6(5-8(7)14)18-10-4-3-9(15)11-12(10)17-19-16-11/h1-5H,15H2
InChIKeyAQNXOITTWPYZKH-UHFFFAOYSA-N
MW279.66 g/mol
LogP3.39
Rot. Bonds2

About 4-(4-chloro-3-fluorophenoxy)-2,1,3-benzoxadiazol-7-amine

4-(4-chloro-3-fluorophenoxy)-2,1,3-benzoxadiazol-7-amine (PubChem CID 82717264) has the molecular formula C12H7ClFN3O2 and a molecular weight of 279.66 g/mol. Its IUPAC name is 4-(4-chloro-3-fluorophenoxy)-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound Name4-(4-chloro-3-fluorophenoxy)-2,1,3-benzoxadiazol-7-amine
PubChem CID82717264
Molecular FormulaC12H7ClFN3O2
Molecular Weight279.66 g/mol
Exact Mass279.02
IUPAC Name4-(4-chloro-3-fluorophenoxy)-2,1,3-benzoxadiazol-7-amine
SMILESNc1ccc(Oc2ccc(Cl)c(F)c2)c2nonc12
InChIInChI=1S/C12H7ClFN3O2/c13-7-2-1-6(5-8(7)14)18-10-4-3-9(15)11-12(10)17-19-16-11/h1-5H,15H2
InChIKeyAQNXOITTWPYZKH-UHFFFAOYSA-N
XLogP3.39
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.66
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-fluorophenoxy)-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of 4-(4-chloro-3-fluorophenoxy)-2,1,3-benzoxadiazol-7-amine (CID 82717264) is 4-(4-chloro-3-fluorophenoxy)-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for 4-(4-chloro-3-fluorophenoxy)-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for 4-(4-chloro-3-fluorophenoxy)-2,1,3-benzoxadiazol-7-amine is Nc1ccc(Oc2ccc(Cl)c(F)c2)c2nonc12.
What is the InChIKey of 4-(4-chloro-3-fluorophenoxy)-2,1,3-benzoxadiazol-7-amine?
The InChIKey is AQNXOITTWPYZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClFN3O2/c13-7-2-1-6(5-8(7)14)18-10-4-3-9(15)11-12(10)17-19-16-11/h1-5H,15H2.
What are the key properties of 4-(4-chloro-3-fluorophenoxy)-2,1,3-benzoxadiazol-7-amine?
4-(4-chloro-3-fluorophenoxy)-2,1,3-benzoxadiazol-7-amine has a molecular weight of 279.66 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-fluorophenoxy)-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 82717264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).