[difluoro(isocyanato)methyl]benzene

C8H5F2NO — CID 640466

IUPAC[difluoro(isocyanato)methyl]benzene
SMILESO=C=NC(F)(F)c1ccccc1
InChIInChI=1S/C8H5F2NO/c9-8(10,11-6-12)7-4-2-1-3-5-7/h1-5H
InChIKeyWAIWRORXUAQICK-UHFFFAOYSA-N
MW169.13 g/mol
LogP2.07
Rot. Bonds2

About [difluoro(isocyanato)methyl]benzene

[difluoro(isocyanato)methyl]benzene (PubChem CID 640466) has the molecular formula C8H5F2NO and a molecular weight of 169.13 g/mol. Its IUPAC name is [difluoro(isocyanato)methyl]benzene.

Molecular Properties

Compound Name[difluoro(isocyanato)methyl]benzene
PubChem CID640466
Molecular FormulaC8H5F2NO
Molecular Weight169.13 g/mol
Exact Mass169.03
IUPAC Name[difluoro(isocyanato)methyl]benzene
SMILESO=C=NC(F)(F)c1ccccc1
InChIInChI=1S/C8H5F2NO/c9-8(10,11-6-12)7-4-2-1-3-5-7/h1-5H
InChIKeyWAIWRORXUAQICK-UHFFFAOYSA-N
XLogP2.07
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.13
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [difluoro(isocyanato)methyl]benzene?
The IUPAC name of [difluoro(isocyanato)methyl]benzene (CID 640466) is [difluoro(isocyanato)methyl]benzene.
What is the SMILES notation for [difluoro(isocyanato)methyl]benzene?
The canonical SMILES for [difluoro(isocyanato)methyl]benzene is O=C=NC(F)(F)c1ccccc1.
What is the InChIKey of [difluoro(isocyanato)methyl]benzene?
The InChIKey is WAIWRORXUAQICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2NO/c9-8(10,11-6-12)7-4-2-1-3-5-7/h1-5H.
What are the key properties of [difluoro(isocyanato)methyl]benzene?
[difluoro(isocyanato)methyl]benzene has a molecular weight of 169.13 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro(isocyanato)methyl]benzene is sourced from PubChem (CID 640466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).