5-fluoro-7-(1-isocyanatocyclopentyl)-1-benzofuran

C14H12FNO2 — CID 117364547

IUPAC5-fluoro-7-(1-isocyanatocyclopentyl)-1-benzofuran
SMILESO=C=NC1(c2cc(F)cc3ccoc23)CCCC1
InChIInChI=1S/C14H12FNO2/c15-11-7-10-3-6-18-13(10)12(8-11)14(16-9-17)4-1-2-5-14/h3,6-8H,1-2,4-5H2
InChIKeyFKYGZABLWWOTAO-UHFFFAOYSA-N
MW245.25 g/mol
LogP3.68
Rot. Bonds2

About 5-fluoro-7-(1-isocyanatocyclopentyl)-1-benzofuran

5-fluoro-7-(1-isocyanatocyclopentyl)-1-benzofuran (PubChem CID 117364547) has the molecular formula C14H12FNO2 and a molecular weight of 245.25 g/mol. Its IUPAC name is 5-fluoro-7-(1-isocyanatocyclopentyl)-1-benzofuran.

Molecular Properties

Compound Name5-fluoro-7-(1-isocyanatocyclopentyl)-1-benzofuran
PubChem CID117364547
Molecular FormulaC14H12FNO2
Molecular Weight245.25 g/mol
Exact Mass245.09
IUPAC Name5-fluoro-7-(1-isocyanatocyclopentyl)-1-benzofuran
SMILESO=C=NC1(c2cc(F)cc3ccoc23)CCCC1
InChIInChI=1S/C14H12FNO2/c15-11-7-10-3-6-18-13(10)12(8-11)14(16-9-17)4-1-2-5-14/h3,6-8H,1-2,4-5H2
InChIKeyFKYGZABLWWOTAO-UHFFFAOYSA-N
XLogP3.68
TPSA42.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 53.68
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'}

Analyze 5-fluoro-7-(1-isocyanatocyclopentyl)-1-benzofuran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,6-difluoro-7-(1-isocyanatocyclopentyl)-1-benzofuran
CID 117411918
2,5-difluoro-1-(1-isocyanatocyclopentyl)-3-methylsulfanylbenzene
CID 117426441
[1-(5-fluoro-1-benzofuran-7-yl)cyclopentyl]methanamine
CID 117338306
1-bromo-5-fluoro-3-(1-isocyanatocyclopentyl)-2-methylbenzene
CID 117479915
6-fluoro-7-(1-isocyanatocyclopropyl)-1-benzofuran
CID 117308906
2,4-difluoro-5-(1-isocyanatocyclobutyl)phenol
CID 117322693
4-fluoro-2-(1-isocyanatocyclobutyl)-6-methylphenol
CID 117315395
1-[4-fluoro-2-(1-isocyanatocyclopentyl)phenyl]piperidine
CID 117465962
1-fluoro-4-(1-isocyanatocyclopentyl)benzene
CID 82077056
2,3-difluoro-6-(1-isocyanatocyclopentyl)phenol
CID 117350081
3-(5-fluoro-1-benzofuran-7-yl)-3-methylpiperidine;hydrochloride
CID 22495654
5-fluoro-1-(1-isocyanatocyclopentyl)-2-methoxy-3-methylsulfanylbenzene
CID 117451556

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-7-(1-isocyanatocyclopentyl)-1-benzofuran?
The IUPAC name of 5-fluoro-7-(1-isocyanatocyclopentyl)-1-benzofuran (CID 117364547) is 5-fluoro-7-(1-isocyanatocyclopentyl)-1-benzofuran.
What is the SMILES notation for 5-fluoro-7-(1-isocyanatocyclopentyl)-1-benzofuran?
The canonical SMILES for 5-fluoro-7-(1-isocyanatocyclopentyl)-1-benzofuran is O=C=NC1(c2cc(F)cc3ccoc23)CCCC1.
What is the InChIKey of 5-fluoro-7-(1-isocyanatocyclopentyl)-1-benzofuran?
The InChIKey is FKYGZABLWWOTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO2/c15-11-7-10-3-6-18-13(10)12(8-11)14(16-9-17)4-1-2-5-14/h3,6-8H,1-2,4-5H2.
What are the key properties of 5-fluoro-7-(1-isocyanatocyclopentyl)-1-benzofuran?
5-fluoro-7-(1-isocyanatocyclopentyl)-1-benzofuran has a molecular weight of 245.25 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-7-(1-isocyanatocyclopentyl)-1-benzofuran is sourced from PubChem (CID 117364547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).