1-(1-benzofuran-3-yl)-N-(3,5-difluorophenyl)but-3-en-2-imine

C18H13F2NO — CID 123723993

IUPAC1-(1-benzofuran-3-yl)-N-(3,5-difluorophenyl)but-3-en-2-imine
SMILESC=C/C(Cc1coc2ccccc12)=N\c1cc(F)cc(F)c1
InChIInChI=1S/C18H13F2NO/c1-2-15(21-16-9-13(19)8-14(20)10-16)7-12-11-22-18-6-4-3-5-17(12)18/h2-6,8-11H,1,7H2/b21-15+
InChIKeyNRUPEMLPVCBPSQ-RCCKNPSSSA-N
MW297.30 g/mol
LogP5.21
Rot. Bonds4

About 1-(1-benzofuran-3-yl)-N-(3,5-difluorophenyl)but-3-en-2-imine

1-(1-benzofuran-3-yl)-N-(3,5-difluorophenyl)but-3-en-2-imine (PubChem CID 123723993) has the molecular formula C18H13F2NO and a molecular weight of 297.30 g/mol. Its IUPAC name is 1-(1-benzofuran-3-yl)-N-(3,5-difluorophenyl)but-3-en-2-imine.

Molecular Properties

Compound Name1-(1-benzofuran-3-yl)-N-(3,5-difluorophenyl)but-3-en-2-imine
PubChem CID123723993
Molecular FormulaC18H13F2NO
Molecular Weight297.30 g/mol
Exact Mass297.10
IUPAC Name1-(1-benzofuran-3-yl)-N-(3,5-difluorophenyl)but-3-en-2-imine
SMILESC=C/C(Cc1coc2ccccc12)=N\c1cc(F)cc(F)c1
InChIInChI=1S/C18H13F2NO/c1-2-15(21-16-9-13(19)8-14(20)10-16)7-12-11-22-18-6-4-3-5-17(12)18/h2-6,8-11H,1,7H2/b21-15+
InChIKeyNRUPEMLPVCBPSQ-RCCKNPSSSA-N
XLogP5.21
TPSA25.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.30
LogP ≤ 55.21
H-Bond Donors ≤ 50
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-(1-benzofuran-3-yl)-N-(3,5-difluorophenyl)but-3-en-2-imine?
The IUPAC name of 1-(1-benzofuran-3-yl)-N-(3,5-difluorophenyl)but-3-en-2-imine (CID 123723993) is 1-(1-benzofuran-3-yl)-N-(3,5-difluorophenyl)but-3-en-2-imine.
What is the SMILES notation for 1-(1-benzofuran-3-yl)-N-(3,5-difluorophenyl)but-3-en-2-imine?
The canonical SMILES for 1-(1-benzofuran-3-yl)-N-(3,5-difluorophenyl)but-3-en-2-imine is C=C/C(Cc1coc2ccccc12)=N\c1cc(F)cc(F)c1.
What is the InChIKey of 1-(1-benzofuran-3-yl)-N-(3,5-difluorophenyl)but-3-en-2-imine?
The InChIKey is NRUPEMLPVCBPSQ-RCCKNPSSSA-N. The full InChI is InChI=1S/C18H13F2NO/c1-2-15(21-16-9-13(19)8-14(20)10-16)7-12-11-22-18-6-4-3-5-17(12)18/h2-6,8-11H,1,7H2/b21-15+.
What are the key properties of 1-(1-benzofuran-3-yl)-N-(3,5-difluorophenyl)but-3-en-2-imine?
1-(1-benzofuran-3-yl)-N-(3,5-difluorophenyl)but-3-en-2-imine has a molecular weight of 297.30 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-3-yl)-N-(3,5-difluorophenyl)but-3-en-2-imine is sourced from PubChem (CID 123723993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).