4-fluoro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1-benzofuran

C14H14FNO2 — CID 117370100

IUPAC4-fluoro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1-benzofuran
SMILESO=C=NC1(c2ccc3c(c2F)CCO3)CCCC1
InChIInChI=1S/C14H14FNO2/c15-13-10-5-8-18-12(10)4-3-11(13)14(16-9-17)6-1-2-7-14/h3-4H,1-2,5-8H2
InChIKeyVSQAILJLDHUHCE-UHFFFAOYSA-N
MW247.27 g/mol
LogP2.87
Rot. Bonds2

About 4-fluoro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1-benzofuran

4-fluoro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1-benzofuran (PubChem CID 117370100) has the molecular formula C14H14FNO2 and a molecular weight of 247.27 g/mol. Its IUPAC name is 4-fluoro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name4-fluoro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1-benzofuran
PubChem CID117370100
Molecular FormulaC14H14FNO2
Molecular Weight247.27 g/mol
Exact Mass247.10
IUPAC Name4-fluoro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1-benzofuran
SMILESO=C=NC1(c2ccc3c(c2F)CCO3)CCCC1
InChIInChI=1S/C14H14FNO2/c15-13-10-5-8-18-12(10)4-3-11(13)14(16-9-17)6-1-2-7-14/h3-4H,1-2,5-8H2
InChIKeyVSQAILJLDHUHCE-UHFFFAOYSA-N
XLogP2.87
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 52.87
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

4-(1-isocyanatocyclopropyl)-2,3-dihydro-1-benzofuran
CID 117290052
5-fluoro-7-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117447554
1-bromo-2,3-difluoro-4-(1-isocyanatocyclobutyl)benzene
CID 117464584
[1-(4-fluoro-2,3-dihydro-1-benzofuran-5-yl)cyclobutyl]methanamine
CID 117315929
2,3-difluoro-6-(1-isocyanatocyclopentyl)phenol
CID 117350081
1-bromo-3-fluoro-4-(1-isocyanatocyclobutyl)-2-methylbenzene
CID 117456757
3-fluoro-4-(1-isocyanatocyclopentyl)-2-methylsulfanylphenol
CID 117421634
4-fluoro-5-(1-isocyanatocyclopentyl)-1H-indole
CID 117362424
3-fluoro-6-(1-isocyanatocyclopentyl)benzene-1,2-diol
CID 117346117
7-(1-isocyanatocyclobutyl)-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 117463717
6-(1-isocyanatocyclobutyl)-5-methylsulfonyl-2,3-dihydro-1,4-benzodioxine
CID 117494119
2,3-difluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117350111

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1-benzofuran?
The IUPAC name of 4-fluoro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1-benzofuran (CID 117370100) is 4-fluoro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 4-fluoro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1-benzofuran?
The canonical SMILES for 4-fluoro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1-benzofuran is O=C=NC1(c2ccc3c(c2F)CCO3)CCCC1.
What is the InChIKey of 4-fluoro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1-benzofuran?
The InChIKey is VSQAILJLDHUHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2/c15-13-10-5-8-18-12(10)4-3-11(13)14(16-9-17)6-1-2-7-14/h3-4H,1-2,5-8H2.
What are the key properties of 4-fluoro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1-benzofuran?
4-fluoro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1-benzofuran has a molecular weight of 247.27 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 117370100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).