2,2,3,3-tetrafluoro-6-(isocyanatomethyl)-1,4-benzodioxine

C10H5F4NO3 — CID 117411793

IUPAC2,2,3,3-tetrafluoro-6-(isocyanatomethyl)-1,4-benzodioxine
SMILESO=C=NCc1ccc2c(c1)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C10H5F4NO3/c11-9(12)10(13,14)18-8-3-6(4-15-5-16)1-2-7(8)17-9/h1-3H,4H2
InChIKeyJZJOJKVGOGDTIH-UHFFFAOYSA-N
MW263.15 g/mol
LogP2.48
Rot. Bonds2

About 2,2,3,3-tetrafluoro-6-(isocyanatomethyl)-1,4-benzodioxine

2,2,3,3-tetrafluoro-6-(isocyanatomethyl)-1,4-benzodioxine (PubChem CID 117411793) has the molecular formula C10H5F4NO3 and a molecular weight of 263.15 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoro-6-(isocyanatomethyl)-1,4-benzodioxine.

Molecular Properties

Compound Name2,2,3,3-tetrafluoro-6-(isocyanatomethyl)-1,4-benzodioxine
PubChem CID117411793
Molecular FormulaC10H5F4NO3
Molecular Weight263.15 g/mol
Exact Mass263.02
IUPAC Name2,2,3,3-tetrafluoro-6-(isocyanatomethyl)-1,4-benzodioxine
SMILESO=C=NCc1ccc2c(c1)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C10H5F4NO3/c11-9(12)10(13,14)18-8-3-6(4-15-5-16)1-2-7(8)17-9/h1-3H,4H2
InChIKeyJZJOJKVGOGDTIH-UHFFFAOYSA-N
XLogP2.48
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.15
LogP ≤ 52.48
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

5-(isocyanatomethyl)-N,N,2-trimethylaniline
CID 117114769
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N,N-dimethylmethanamine
CID 142063665
N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-methylpropan-2-amine
CID 20687175
1-iodo-4-(isocyanatomethyl)benzene
CID 16744589
1-(isocyanatomethyl)-3-(nitrosomethyl)benzene
CID 134350413
5-bromo-6-(isocyanatomethyl)-2,2-dimethyl-1,3-benzodioxole
CID 117456670
2-(1-fluoroethyl)-4-(isocyanatomethyl)phenol
CID 117284995
1-(disulfanyl)-3-(isocyanatomethyl)benzene
CID 174712036
2,2,3,3-tetrafluoro-1,4-benzodioxine-6-sulfonamide
CID 124928506
5-(2-bromoethyl)-2,2-difluoro-1,3-benzodioxole
CID 131002530
(2,2-difluoro-1,3-benzodioxol-5-yl)methyl methanesulfonate
CID 118084149
7-(isocyanatomethyl)-3,4-dihydro-1H-quinolin-2-one
CID 117290752

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoro-6-(isocyanatomethyl)-1,4-benzodioxine?
The IUPAC name of 2,2,3,3-tetrafluoro-6-(isocyanatomethyl)-1,4-benzodioxine (CID 117411793) is 2,2,3,3-tetrafluoro-6-(isocyanatomethyl)-1,4-benzodioxine.
What is the SMILES notation for 2,2,3,3-tetrafluoro-6-(isocyanatomethyl)-1,4-benzodioxine?
The canonical SMILES for 2,2,3,3-tetrafluoro-6-(isocyanatomethyl)-1,4-benzodioxine is O=C=NCc1ccc2c(c1)OC(F)(F)C(F)(F)O2.
What is the InChIKey of 2,2,3,3-tetrafluoro-6-(isocyanatomethyl)-1,4-benzodioxine?
The InChIKey is JZJOJKVGOGDTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F4NO3/c11-9(12)10(13,14)18-8-3-6(4-15-5-16)1-2-7(8)17-9/h1-3H,4H2.
What are the key properties of 2,2,3,3-tetrafluoro-6-(isocyanatomethyl)-1,4-benzodioxine?
2,2,3,3-tetrafluoro-6-(isocyanatomethyl)-1,4-benzodioxine has a molecular weight of 263.15 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoro-6-(isocyanatomethyl)-1,4-benzodioxine is sourced from PubChem (CID 117411793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).