1-(difluoromethoxy)-4-isocyanatobenzene

C8H5F2NO2 — CID 2733371

IUPAC1-(difluoromethoxy)-4-isocyanatobenzene
SMILESO=C=Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C8H5F2NO2/c9-8(10)13-7-3-1-6(2-4-7)11-5-12/h1-4,8H
InChIKeyXLUSNOUGZQJPRN-UHFFFAOYSA-N
MW185.13 g/mol
LogP2.26
Rot. Bonds3

About 1-(difluoromethoxy)-4-isocyanatobenzene

1-(difluoromethoxy)-4-isocyanatobenzene (PubChem CID 2733371) has the molecular formula C8H5F2NO2 and a molecular weight of 185.13 g/mol. Its IUPAC name is 1-(difluoromethoxy)-4-isocyanatobenzene.

Molecular Properties

Compound Name1-(difluoromethoxy)-4-isocyanatobenzene
PubChem CID2733371
Molecular FormulaC8H5F2NO2
Molecular Weight185.13 g/mol
Exact Mass185.03
IUPAC Name1-(difluoromethoxy)-4-isocyanatobenzene
SMILESO=C=Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C8H5F2NO2/c9-8(10)13-7-3-1-6(2-4-7)11-5-12/h1-4,8H
InChIKeyXLUSNOUGZQJPRN-UHFFFAOYSA-N
XLogP2.26
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.13
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethoxy)-4-isocyanatobenzene?
The IUPAC name of 1-(difluoromethoxy)-4-isocyanatobenzene (CID 2733371) is 1-(difluoromethoxy)-4-isocyanatobenzene.
What is the SMILES notation for 1-(difluoromethoxy)-4-isocyanatobenzene?
The canonical SMILES for 1-(difluoromethoxy)-4-isocyanatobenzene is O=C=Nc1ccc(OC(F)F)cc1.
What is the InChIKey of 1-(difluoromethoxy)-4-isocyanatobenzene?
The InChIKey is XLUSNOUGZQJPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2NO2/c9-8(10)13-7-3-1-6(2-4-7)11-5-12/h1-4,8H.
What are the key properties of 1-(difluoromethoxy)-4-isocyanatobenzene?
1-(difluoromethoxy)-4-isocyanatobenzene has a molecular weight of 185.13 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethoxy)-4-isocyanatobenzene is sourced from PubChem (CID 2733371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).