N-[(2-fluorophenyl)methoxy]-6,7-dihydro-2,1,3-benzoxadiazol-4-amine

C13H12FN3O2 — CID 4078607

IUPACN-[(2-fluorophenyl)methoxy]-6,7-dihydro-2,1,3-benzoxadiazol-4-amine
SMILESFc1ccccc1CONC1=CCCc2nonc21
InChIInChI=1S/C13H12FN3O2/c14-10-5-2-1-4-9(10)8-18-15-11-6-3-7-12-13(11)17-19-16-12/h1-2,4-6,15H,3,7-8H2
InChIKeyHVEMBLSDEFJOQO-UHFFFAOYSA-N
MW261.26 g/mol
LogP2.22
Rot. Bonds4

About N-[(2-fluorophenyl)methoxy]-6,7-dihydro-2,1,3-benzoxadiazol-4-amine

N-[(2-fluorophenyl)methoxy]-6,7-dihydro-2,1,3-benzoxadiazol-4-amine (PubChem CID 4078607) has the molecular formula C13H12FN3O2 and a molecular weight of 261.26 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methoxy]-6,7-dihydro-2,1,3-benzoxadiazol-4-amine.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methoxy]-6,7-dihydro-2,1,3-benzoxadiazol-4-amine
PubChem CID4078607
Molecular FormulaC13H12FN3O2
Molecular Weight261.26 g/mol
Exact Mass261.09
IUPAC NameN-[(2-fluorophenyl)methoxy]-6,7-dihydro-2,1,3-benzoxadiazol-4-amine
SMILESFc1ccccc1CONC1=CCCc2nonc21
InChIInChI=1S/C13H12FN3O2/c14-10-5-2-1-4-9(10)8-18-15-11-6-3-7-12-13(11)17-19-16-12/h1-2,4-6,15H,3,7-8H2
InChIKeyHVEMBLSDEFJOQO-UHFFFAOYSA-N
XLogP2.22
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methoxy]-6,7-dihydro-2,1,3-benzoxadiazol-4-amine?
The IUPAC name of N-[(2-fluorophenyl)methoxy]-6,7-dihydro-2,1,3-benzoxadiazol-4-amine (CID 4078607) is N-[(2-fluorophenyl)methoxy]-6,7-dihydro-2,1,3-benzoxadiazol-4-amine.
What is the SMILES notation for N-[(2-fluorophenyl)methoxy]-6,7-dihydro-2,1,3-benzoxadiazol-4-amine?
The canonical SMILES for N-[(2-fluorophenyl)methoxy]-6,7-dihydro-2,1,3-benzoxadiazol-4-amine is Fc1ccccc1CONC1=CCCc2nonc21.
What is the InChIKey of N-[(2-fluorophenyl)methoxy]-6,7-dihydro-2,1,3-benzoxadiazol-4-amine?
The InChIKey is HVEMBLSDEFJOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2/c14-10-5-2-1-4-9(10)8-18-15-11-6-3-7-12-13(11)17-19-16-12/h1-2,4-6,15H,3,7-8H2.
What are the key properties of N-[(2-fluorophenyl)methoxy]-6,7-dihydro-2,1,3-benzoxadiazol-4-amine?
N-[(2-fluorophenyl)methoxy]-6,7-dihydro-2,1,3-benzoxadiazol-4-amine has a molecular weight of 261.26 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methoxy]-6,7-dihydro-2,1,3-benzoxadiazol-4-amine is sourced from PubChem (CID 4078607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).