4,6-difluoro-7-(1-isocyanatocyclopentyl)-1-benzofuran

C14H11F2NO2 — CID 117411918

IUPAC4,6-difluoro-7-(1-isocyanatocyclopentyl)-1-benzofuran
SMILESO=C=NC1(c2c(F)cc(F)c3ccoc23)CCCC1
InChIInChI=1S/C14H11F2NO2/c15-10-7-11(16)12(13-9(10)3-6-19-13)14(17-8-18)4-1-2-5-14/h3,6-7H,1-2,4-5H2
InChIKeyWOWTZCHCMDGIMK-UHFFFAOYSA-N
MW263.24 g/mol
LogP3.82
Rot. Bonds2

About 4,6-difluoro-7-(1-isocyanatocyclopentyl)-1-benzofuran

4,6-difluoro-7-(1-isocyanatocyclopentyl)-1-benzofuran (PubChem CID 117411918) has the molecular formula C14H11F2NO2 and a molecular weight of 263.24 g/mol. Its IUPAC name is 4,6-difluoro-7-(1-isocyanatocyclopentyl)-1-benzofuran.

Molecular Properties

Compound Name4,6-difluoro-7-(1-isocyanatocyclopentyl)-1-benzofuran
PubChem CID117411918
Molecular FormulaC14H11F2NO2
Molecular Weight263.24 g/mol
Exact Mass263.08
IUPAC Name4,6-difluoro-7-(1-isocyanatocyclopentyl)-1-benzofuran
SMILESO=C=NC1(c2c(F)cc(F)c3ccoc23)CCCC1
InChIInChI=1S/C14H11F2NO2/c15-10-7-11(16)12(13-9(10)3-6-19-13)14(17-8-18)4-1-2-5-14/h3,6-7H,1-2,4-5H2
InChIKeyWOWTZCHCMDGIMK-UHFFFAOYSA-N
XLogP3.82
TPSA42.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 53.82
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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Related Compounds

6-fluoro-7-(1-isocyanatocyclopropyl)-1-benzofuran
CID 117308906
5-fluoro-7-(1-isocyanatocyclopentyl)-1-benzofuran
CID 117364547
2-chloro-1,3,5-trifluoro-4-(1-isocyanatocyclopentyl)benzene
CID 117441273
8-(1-isocyanatocyclopropyl)-4-methoxyfuro[2,3-f][1]benzofuran
CID 117426059
1,2,4,5-tetrafluoro-3-(1-isocyanatocyclopropyl)benzene
CID 117333519
1-fluoro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxy-5-methylbenzene
CID 117447718
5-fluoro-4-(1-isocyanatocyclopentyl)-1,3-benzodioxole
CID 117375386
1-(5,7-difluoro-1-benzofuran-4-yl)cyclohexane-1-carboxylic acid
CID 117449707
1-chloro-5-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117456022
1-(5,7-difluoro-1-benzofuran-4-yl)cyclopropan-1-ol
CID 117299803
2,4-difluoro-5-(1-isocyanatocyclobutyl)phenol
CID 117322693
6-fluoro-2-(1-isocyanatocyclopentyl)-3-methylphenol
CID 117341959

Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-7-(1-isocyanatocyclopentyl)-1-benzofuran?
The IUPAC name of 4,6-difluoro-7-(1-isocyanatocyclopentyl)-1-benzofuran (CID 117411918) is 4,6-difluoro-7-(1-isocyanatocyclopentyl)-1-benzofuran.
What is the SMILES notation for 4,6-difluoro-7-(1-isocyanatocyclopentyl)-1-benzofuran?
The canonical SMILES for 4,6-difluoro-7-(1-isocyanatocyclopentyl)-1-benzofuran is O=C=NC1(c2c(F)cc(F)c3ccoc23)CCCC1.
What is the InChIKey of 4,6-difluoro-7-(1-isocyanatocyclopentyl)-1-benzofuran?
The InChIKey is WOWTZCHCMDGIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO2/c15-10-7-11(16)12(13-9(10)3-6-19-13)14(17-8-18)4-1-2-5-14/h3,6-7H,1-2,4-5H2.
What are the key properties of 4,6-difluoro-7-(1-isocyanatocyclopentyl)-1-benzofuran?
4,6-difluoro-7-(1-isocyanatocyclopentyl)-1-benzofuran has a molecular weight of 263.24 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-7-(1-isocyanatocyclopentyl)-1-benzofuran is sourced from PubChem (CID 117411918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).