2,2-difluoro-4-(isocyanatomethyl)-1,3-benzodioxole

C9H5F2NO3 — CID 117303476

IUPAC2,2-difluoro-4-(isocyanatomethyl)-1,3-benzodioxole
SMILESO=C=NCc1cccc2c1OC(F)(F)O2
InChIInChI=1S/C9H5F2NO3/c10-9(11)14-7-3-1-2-6(4-12-5-13)8(7)15-9/h1-3H,4H2
InChIKeyPTAJLKBNAZWQSI-UHFFFAOYSA-N
MW213.14 g/mol
LogP1.84
Rot. Bonds2

About 2,2-difluoro-4-(isocyanatomethyl)-1,3-benzodioxole

2,2-difluoro-4-(isocyanatomethyl)-1,3-benzodioxole (PubChem CID 117303476) has the molecular formula C9H5F2NO3 and a molecular weight of 213.14 g/mol. Its IUPAC name is 2,2-difluoro-4-(isocyanatomethyl)-1,3-benzodioxole.

Molecular Properties

Compound Name2,2-difluoro-4-(isocyanatomethyl)-1,3-benzodioxole
PubChem CID117303476
Molecular FormulaC9H5F2NO3
Molecular Weight213.14 g/mol
Exact Mass213.02
IUPAC Name2,2-difluoro-4-(isocyanatomethyl)-1,3-benzodioxole
SMILESO=C=NCc1cccc2c1OC(F)(F)O2
InChIInChI=1S/C9H5F2NO3/c10-9(11)14-7-3-1-2-6(4-12-5-13)8(7)15-9/h1-3H,4H2
InChIKeyPTAJLKBNAZWQSI-UHFFFAOYSA-N
XLogP1.84
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.14
LogP ≤ 51.84
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

(2,2-difluoro-1,3-benzodioxol-4-yl)methylcarbamic acid
CID 174208615
(2,2-difluoro-1,3-benzodioxol-4-yl)methanol
CID 11074155
2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethanethioamide
CID 147511948
3-(2,2-difluoro-1,3-benzodioxol-4-yl)propan-1-ol
CID 10867678
N'-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-methylacetohydrazide
CID 171823645
2-chloro-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanenitrile
CID 15712919
2-chloro-3-[[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]methyl]phenol
CID 167991337
7-(isocyanatomethyl)-2,3-dihydro-1-benzofuran
CID 117277211
4-bromo-1-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzene-1,2-diamine
CID 130293579
3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoic acid
CID 130277859
2-(isocyanatomethyl)phenol
CID 89330095
N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide
CID 53246107

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-(isocyanatomethyl)-1,3-benzodioxole?
The IUPAC name of 2,2-difluoro-4-(isocyanatomethyl)-1,3-benzodioxole (CID 117303476) is 2,2-difluoro-4-(isocyanatomethyl)-1,3-benzodioxole.
What is the SMILES notation for 2,2-difluoro-4-(isocyanatomethyl)-1,3-benzodioxole?
The canonical SMILES for 2,2-difluoro-4-(isocyanatomethyl)-1,3-benzodioxole is O=C=NCc1cccc2c1OC(F)(F)O2.
What is the InChIKey of 2,2-difluoro-4-(isocyanatomethyl)-1,3-benzodioxole?
The InChIKey is PTAJLKBNAZWQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F2NO3/c10-9(11)14-7-3-1-2-6(4-12-5-13)8(7)15-9/h1-3H,4H2.
What are the key properties of 2,2-difluoro-4-(isocyanatomethyl)-1,3-benzodioxole?
2,2-difluoro-4-(isocyanatomethyl)-1,3-benzodioxole has a molecular weight of 213.14 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-(isocyanatomethyl)-1,3-benzodioxole is sourced from PubChem (CID 117303476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).