(E)-N-[(3-fluorophenyl)methoxy]-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-imine

C13H12FN3O2 — CID 6229901

IUPAC(E)-N-[(3-fluorophenyl)methoxy]-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-imine
SMILESFc1cccc(CO/N=C2\CCCc3nonc32)c1
InChIInChI=1S/C13H12FN3O2/c14-10-4-1-3-9(7-10)8-18-15-11-5-2-6-12-13(11)17-19-16-12/h1,3-4,7H,2,5-6,8H2/b15-11+
InChIKeyVUEKFNOSFPPCRV-RVDMUPIBSA-N
MW261.26 g/mol
LogP2.47
Rot. Bonds3

About (E)-N-[(3-fluorophenyl)methoxy]-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-imine

(E)-N-[(3-fluorophenyl)methoxy]-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-imine (PubChem CID 6229901) has the molecular formula C13H12FN3O2 and a molecular weight of 261.26 g/mol. Its IUPAC name is (E)-N-[(3-fluorophenyl)methoxy]-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-imine.

Molecular Properties

Compound Name(E)-N-[(3-fluorophenyl)methoxy]-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-imine
PubChem CID6229901
Molecular FormulaC13H12FN3O2
Molecular Weight261.26 g/mol
Exact Mass261.09
IUPAC Name(E)-N-[(3-fluorophenyl)methoxy]-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-imine
SMILESFc1cccc(CO/N=C2\CCCc3nonc32)c1
InChIInChI=1S/C13H12FN3O2/c14-10-4-1-3-9(7-10)8-18-15-11-5-2-6-12-13(11)17-19-16-12/h1,3-4,7H,2,5-6,8H2/b15-11+
InChIKeyVUEKFNOSFPPCRV-RVDMUPIBSA-N
XLogP2.47
TPSA60.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-[(3-fluorophenyl)methoxy]-6,7-dihydro-5H-cyclopenta[b]pyridine
CID 151788507
N-[(3-fluorophenyl)methoxy]-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-imine
CID 123147149
2-[(3-fluorophenyl)methoxy]-4-pyrimidin-5-yl-5,6,7,8-tetrahydroquinoline
CID 73335952
1-(2-ethoxyethoxymethyl)-3-fluorobenzene
CID 173202169
2-[(3-fluorophenyl)methoxy]-3-methylpyrazine
CID 126954248
2-(4-fluorophenyl)-4-[(3-fluorophenyl)methoxy]-6-methylpyrimidine
CID 95922322
N'-[(3-fluorophenyl)methoxy]-2-phenylethanimidamide
CID 47330986
3-[(3-fluorophenyl)methoxy]pyridine
CID 18758418
2-[(3-fluorophenyl)methoxy]cycloheptan-1-amine
CID 113395242
2-[(3-fluorophenyl)methoxy]oxane
CID 22446153
3-[(3-fluorophenyl)methoxy]pyridazine
CID 171984777
1,2-difluoro-4-[(3-fluorophenyl)methoxy]benzene
CID 112788397

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3-fluorophenyl)methoxy]-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-imine?
The IUPAC name of (E)-N-[(3-fluorophenyl)methoxy]-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-imine (CID 6229901) is (E)-N-[(3-fluorophenyl)methoxy]-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-imine.
What is the SMILES notation for (E)-N-[(3-fluorophenyl)methoxy]-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-imine?
The canonical SMILES for (E)-N-[(3-fluorophenyl)methoxy]-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-imine is Fc1cccc(CO/N=C2\CCCc3nonc32)c1.
What is the InChIKey of (E)-N-[(3-fluorophenyl)methoxy]-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-imine?
The InChIKey is VUEKFNOSFPPCRV-RVDMUPIBSA-N. The full InChI is InChI=1S/C13H12FN3O2/c14-10-4-1-3-9(7-10)8-18-15-11-5-2-6-12-13(11)17-19-16-12/h1,3-4,7H,2,5-6,8H2/b15-11+.
What are the key properties of (E)-N-[(3-fluorophenyl)methoxy]-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-imine?
(E)-N-[(3-fluorophenyl)methoxy]-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-imine has a molecular weight of 261.26 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3-fluorophenyl)methoxy]-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-imine is sourced from PubChem (CID 6229901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).