6-(fluoromethyl)-4-(1-isocyanatocyclobutyl)-1,3-benzodioxole

C13H12FNO3 — CID 117375423

IUPAC6-(fluoromethyl)-4-(1-isocyanatocyclobutyl)-1,3-benzodioxole
SMILESO=C=NC1(c2cc(CF)cc3c2OCO3)CCC1
InChIInChI=1S/C13H12FNO3/c14-6-9-4-10(12-11(5-9)17-8-18-12)13(15-7-16)2-1-3-13/h4-5H,1-3,6,8H2
InChIKeyVGJIYSKBSRAFJI-UHFFFAOYSA-N
MW249.24 g/mol
LogP2.60
Rot. Bonds3

About 6-(fluoromethyl)-4-(1-isocyanatocyclobutyl)-1,3-benzodioxole

6-(fluoromethyl)-4-(1-isocyanatocyclobutyl)-1,3-benzodioxole (PubChem CID 117375423) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is 6-(fluoromethyl)-4-(1-isocyanatocyclobutyl)-1,3-benzodioxole.

Molecular Properties

Compound Name6-(fluoromethyl)-4-(1-isocyanatocyclobutyl)-1,3-benzodioxole
PubChem CID117375423
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Name6-(fluoromethyl)-4-(1-isocyanatocyclobutyl)-1,3-benzodioxole
SMILESO=C=NC1(c2cc(CF)cc3c2OCO3)CCC1
InChIInChI=1S/C13H12FNO3/c14-6-9-4-10(12-11(5-9)17-8-18-12)13(15-7-16)2-1-3-13/h4-5H,1-3,6,8H2
InChIKeyVGJIYSKBSRAFJI-UHFFFAOYSA-N
XLogP2.60
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
CID 117333934
4-chloro-5-ethyl-6-(1-isocyanatocyclobutyl)-1,3-benzodioxole
CID 117448713
5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
CID 117333938
6-(1-isocyanatocyclopropyl)-4,5-dimethyl-1,3-benzodioxole
CID 117333978
4-chloro-5-fluoro-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole
CID 117392006
5-(1-isocyanatocyclobutyl)-6-propan-2-yl-1,3-benzodioxole
CID 117401658
4-bromo-5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
CID 117494681
6-(1-isocyanatocyclobutyl)-4-methoxy-1,3-benzodioxole
CID 117369778
5-fluoro-4-(1-isocyanatocyclopentyl)-1,3-benzodioxole
CID 117375386
4-fluoro-6-(1-isocyanatocyclopropyl)-5-methoxy-1,3-benzodioxole
CID 117380373
5-bromo-4-(1-isocyanatocyclobutyl)-1,3-benzodioxole
CID 117476915
5-(1,1-difluoroethyl)-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole
CID 117421161

Frequently Asked Questions

What is the IUPAC name of 6-(fluoromethyl)-4-(1-isocyanatocyclobutyl)-1,3-benzodioxole?
The IUPAC name of 6-(fluoromethyl)-4-(1-isocyanatocyclobutyl)-1,3-benzodioxole (CID 117375423) is 6-(fluoromethyl)-4-(1-isocyanatocyclobutyl)-1,3-benzodioxole.
What is the SMILES notation for 6-(fluoromethyl)-4-(1-isocyanatocyclobutyl)-1,3-benzodioxole?
The canonical SMILES for 6-(fluoromethyl)-4-(1-isocyanatocyclobutyl)-1,3-benzodioxole is O=C=NC1(c2cc(CF)cc3c2OCO3)CCC1.
What is the InChIKey of 6-(fluoromethyl)-4-(1-isocyanatocyclobutyl)-1,3-benzodioxole?
The InChIKey is VGJIYSKBSRAFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3/c14-6-9-4-10(12-11(5-9)17-8-18-12)13(15-7-16)2-1-3-13/h4-5H,1-3,6,8H2.
What are the key properties of 6-(fluoromethyl)-4-(1-isocyanatocyclobutyl)-1,3-benzodioxole?
6-(fluoromethyl)-4-(1-isocyanatocyclobutyl)-1,3-benzodioxole has a molecular weight of 249.24 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(fluoromethyl)-4-(1-isocyanatocyclobutyl)-1,3-benzodioxole is sourced from PubChem (CID 117375423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).