5-(1,1-difluoroethyl)-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole

C13H11F2NO3 — CID 117421161

IUPAC5-(1,1-difluoroethyl)-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole
SMILESCC(F)(F)c1cc2c(cc1C1(N=C=O)CC1)OCO2
InChIInChI=1S/C13H11F2NO3/c1-12(14,15)8-4-10-11(19-7-18-10)5-9(8)13(2-3-13)16-6-17/h4-5H,2-3,7H2,1H3
InChIKeyBCJKSBYDGYYQGV-UHFFFAOYSA-N
MW267.23 g/mol
LogP2.85
Rot. Bonds3

About 5-(1,1-difluoroethyl)-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole

5-(1,1-difluoroethyl)-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole (PubChem CID 117421161) has the molecular formula C13H11F2NO3 and a molecular weight of 267.23 g/mol. Its IUPAC name is 5-(1,1-difluoroethyl)-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-(1,1-difluoroethyl)-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole
PubChem CID117421161
Molecular FormulaC13H11F2NO3
Molecular Weight267.23 g/mol
Exact Mass267.07
IUPAC Name5-(1,1-difluoroethyl)-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole
SMILESCC(F)(F)c1cc2c(cc1C1(N=C=O)CC1)OCO2
InChIInChI=1S/C13H11F2NO3/c1-12(14,15)8-4-10-11(19-7-18-10)5-9(8)13(2-3-13)16-6-17/h4-5H,2-3,7H2,1H3
InChIKeyBCJKSBYDGYYQGV-UHFFFAOYSA-N
XLogP2.85
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.23
LogP ≤ 52.85
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

5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
CID 117333938
8-(1-isocyanatocyclopropyl)-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 117482116
7-(1-isocyanatocyclobutyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine
CID 117482111
5-(1-isocyanatocyclobutyl)-6-propan-2-yl-1,3-benzodioxole
CID 117401658
6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 105489160
6-(1-isocyanatocyclopropyl)-4,5-dimethyl-1,3-benzodioxole
CID 117333978
4-chloro-5-fluoro-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole
CID 117392006
4-fluoro-6-(1-isocyanatocyclopropyl)-5-methoxy-1,3-benzodioxole
CID 117380373
7-(1-fluoroethyl)-6-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxine
CID 117470497
6-fluoro-7-(1-isocyanatocyclopropyl)-4H-1,3-benzodioxine
CID 117341670
4-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
CID 117333934
4-chloro-5-ethyl-6-(1-isocyanatocyclobutyl)-1,3-benzodioxole
CID 117448713

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoroethyl)-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole?
The IUPAC name of 5-(1,1-difluoroethyl)-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole (CID 117421161) is 5-(1,1-difluoroethyl)-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole.
What is the SMILES notation for 5-(1,1-difluoroethyl)-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole?
The canonical SMILES for 5-(1,1-difluoroethyl)-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole is CC(F)(F)c1cc2c(cc1C1(N=C=O)CC1)OCO2.
What is the InChIKey of 5-(1,1-difluoroethyl)-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole?
The InChIKey is BCJKSBYDGYYQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO3/c1-12(14,15)8-4-10-11(19-7-18-10)5-9(8)13(2-3-13)16-6-17/h4-5H,2-3,7H2,1H3.
What are the key properties of 5-(1,1-difluoroethyl)-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole?
5-(1,1-difluoroethyl)-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole has a molecular weight of 267.23 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoroethyl)-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole is sourced from PubChem (CID 117421161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).