1-N,3-N-bis[(4-fluorophenyl)methyl]isoindole-1,3-diimine

C22H17F2N3 — CID 135575783

IUPAC1-N,3-N-bis[(4-fluorophenyl)methyl]isoindole-1,3-diimine
SMILESFc1ccc(C/N=C2\N/C(=N\Cc3ccc(F)cc3)c3ccccc32)cc1
InChIInChI=1S/C22H17F2N3/c23-17-9-5-15(6-10-17)13-25-21-19-3-1-2-4-20(19)22(27-21)26-14-16-7-11-18(24)12-8-16/h1-12H,13-14H2,(H,25,26,27)
InChIKeyYUNSJGYKMKNAQR-UHFFFAOYSA-N
MW361.40 g/mol
LogP4.46
Rot. Bonds4

About 1-N,3-N-bis[(4-fluorophenyl)methyl]isoindole-1,3-diimine

1-N,3-N-bis[(4-fluorophenyl)methyl]isoindole-1,3-diimine (PubChem CID 135575783) has the molecular formula C22H17F2N3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 1-N,3-N-bis[(4-fluorophenyl)methyl]isoindole-1,3-diimine.

Molecular Properties

Compound Name1-N,3-N-bis[(4-fluorophenyl)methyl]isoindole-1,3-diimine
PubChem CID135575783
Molecular FormulaC22H17F2N3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name1-N,3-N-bis[(4-fluorophenyl)methyl]isoindole-1,3-diimine
SMILESFc1ccc(C/N=C2\N/C(=N\Cc3ccc(F)cc3)c3ccccc32)cc1
InChIInChI=1S/C22H17F2N3/c23-17-9-5-15(6-10-17)13-25-21-19-3-1-2-4-20(19)22(27-21)26-14-16-7-11-18(24)12-8-16/h1-12H,13-14H2,(H,25,26,27)
InChIKeyYUNSJGYKMKNAQR-UHFFFAOYSA-N
XLogP4.46
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[(4-fluorophenyl)methyl]isoindole-1,3-diimine?
The IUPAC name of 1-N,3-N-bis[(4-fluorophenyl)methyl]isoindole-1,3-diimine (CID 135575783) is 1-N,3-N-bis[(4-fluorophenyl)methyl]isoindole-1,3-diimine.
What is the SMILES notation for 1-N,3-N-bis[(4-fluorophenyl)methyl]isoindole-1,3-diimine?
The canonical SMILES for 1-N,3-N-bis[(4-fluorophenyl)methyl]isoindole-1,3-diimine is Fc1ccc(C/N=C2\N/C(=N\Cc3ccc(F)cc3)c3ccccc32)cc1.
What is the InChIKey of 1-N,3-N-bis[(4-fluorophenyl)methyl]isoindole-1,3-diimine?
The InChIKey is YUNSJGYKMKNAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3/c23-17-9-5-15(6-10-17)13-25-21-19-3-1-2-4-20(19)22(27-21)26-14-16-7-11-18(24)12-8-16/h1-12H,13-14H2,(H,25,26,27).
What are the key properties of 1-N,3-N-bis[(4-fluorophenyl)methyl]isoindole-1,3-diimine?
1-N,3-N-bis[(4-fluorophenyl)methyl]isoindole-1,3-diimine has a molecular weight of 361.40 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[(4-fluorophenyl)methyl]isoindole-1,3-diimine is sourced from PubChem (CID 135575783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).