4-fluoro-5-(isocyanatomethyl)-1-benzofuran

C10H6FNO2 — CID 117282117

IUPAC4-fluoro-5-(isocyanatomethyl)-1-benzofuran
SMILESO=C=NCc1ccc2occc2c1F
InChIInChI=1S/C10H6FNO2/c11-10-7(5-12-6-13)1-2-9-8(10)3-4-14-9/h1-4H,5H2
InChIKeyQVMMEGQEGYRCHX-UHFFFAOYSA-N
MW191.16 g/mol
LogP2.41
Rot. Bonds2

About 4-fluoro-5-(isocyanatomethyl)-1-benzofuran

4-fluoro-5-(isocyanatomethyl)-1-benzofuran (PubChem CID 117282117) has the molecular formula C10H6FNO2 and a molecular weight of 191.16 g/mol. Its IUPAC name is 4-fluoro-5-(isocyanatomethyl)-1-benzofuran.

Molecular Properties

Compound Name4-fluoro-5-(isocyanatomethyl)-1-benzofuran
PubChem CID117282117
Molecular FormulaC10H6FNO2
Molecular Weight191.16 g/mol
Exact Mass191.04
IUPAC Name4-fluoro-5-(isocyanatomethyl)-1-benzofuran
SMILESO=C=NCc1ccc2occc2c1F
InChIInChI=1S/C10H6FNO2/c11-10-7(5-12-6-13)1-2-9-8(10)3-4-14-9/h1-4H,5H2
InChIKeyQVMMEGQEGYRCHX-UHFFFAOYSA-N
XLogP2.41
TPSA42.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.16
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-(isocyanatomethyl)-1-benzofuran?
The IUPAC name of 4-fluoro-5-(isocyanatomethyl)-1-benzofuran (CID 117282117) is 4-fluoro-5-(isocyanatomethyl)-1-benzofuran.
What is the SMILES notation for 4-fluoro-5-(isocyanatomethyl)-1-benzofuran?
The canonical SMILES for 4-fluoro-5-(isocyanatomethyl)-1-benzofuran is O=C=NCc1ccc2occc2c1F.
What is the InChIKey of 4-fluoro-5-(isocyanatomethyl)-1-benzofuran?
The InChIKey is QVMMEGQEGYRCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6FNO2/c11-10-7(5-12-6-13)1-2-9-8(10)3-4-14-9/h1-4H,5H2.
What are the key properties of 4-fluoro-5-(isocyanatomethyl)-1-benzofuran?
4-fluoro-5-(isocyanatomethyl)-1-benzofuran has a molecular weight of 191.16 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-(isocyanatomethyl)-1-benzofuran is sourced from PubChem (CID 117282117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).