(furan-2-ylmethylideneamino) 4-fluorobenzoate

C12H8FNO3 — CID 3635698

IUPAC(furan-2-ylmethylideneamino) 4-fluorobenzoate
SMILESO=C(ON=Cc1ccco1)c1ccc(F)cc1
InChIInChI=1S/C12H8FNO3/c13-10-5-3-9(4-6-10)12(15)17-14-8-11-2-1-7-16-11/h1-8H
InChIKeyNUGIYODVHCQWOG-UHFFFAOYSA-N
MW233.20 g/mol
LogP2.61
Rot. Bonds3

About (furan-2-ylmethylideneamino) 4-fluorobenzoate

(furan-2-ylmethylideneamino) 4-fluorobenzoate (PubChem CID 3635698) has the molecular formula C12H8FNO3 and a molecular weight of 233.20 g/mol. Its IUPAC name is (furan-2-ylmethylideneamino) 4-fluorobenzoate.

Molecular Properties

Compound Name(furan-2-ylmethylideneamino) 4-fluorobenzoate
PubChem CID3635698
Molecular FormulaC12H8FNO3
Molecular Weight233.20 g/mol
Exact Mass233.05
IUPAC Name(furan-2-ylmethylideneamino) 4-fluorobenzoate
SMILESO=C(ON=Cc1ccco1)c1ccc(F)cc1
InChIInChI=1S/C12H8FNO3/c13-10-5-3-9(4-6-10)12(15)17-14-8-11-2-1-7-16-11/h1-8H
InChIKeyNUGIYODVHCQWOG-UHFFFAOYSA-N
XLogP2.61
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.20
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (furan-2-ylmethylideneamino) 4-fluorobenzoate?
The IUPAC name of (furan-2-ylmethylideneamino) 4-fluorobenzoate (CID 3635698) is (furan-2-ylmethylideneamino) 4-fluorobenzoate.
What is the SMILES notation for (furan-2-ylmethylideneamino) 4-fluorobenzoate?
The canonical SMILES for (furan-2-ylmethylideneamino) 4-fluorobenzoate is O=C(ON=Cc1ccco1)c1ccc(F)cc1.
What is the InChIKey of (furan-2-ylmethylideneamino) 4-fluorobenzoate?
The InChIKey is NUGIYODVHCQWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FNO3/c13-10-5-3-9(4-6-10)12(15)17-14-8-11-2-1-7-16-11/h1-8H.
What are the key properties of (furan-2-ylmethylideneamino) 4-fluorobenzoate?
(furan-2-ylmethylideneamino) 4-fluorobenzoate has a molecular weight of 233.20 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (furan-2-ylmethylideneamino) 4-fluorobenzoate is sourced from PubChem (CID 3635698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).