1-[difluoro(isocyanato)methyl]-2-fluorobenzene

C8H4F3NO — CID 105442426

IUPAC1-[difluoro(isocyanato)methyl]-2-fluorobenzene
SMILESO=C=NC(F)(F)c1ccccc1F
InChIInChI=1S/C8H4F3NO/c9-7-4-2-1-3-6(7)8(10,11)12-5-13/h1-4H
InChIKeyFKSLYDLQIBZJQS-UHFFFAOYSA-N
MW187.12 g/mol
LogP2.21
Rot. Bonds2

About 1-[difluoro(isocyanato)methyl]-2-fluorobenzene

1-[difluoro(isocyanato)methyl]-2-fluorobenzene (PubChem CID 105442426) has the molecular formula C8H4F3NO and a molecular weight of 187.12 g/mol. Its IUPAC name is 1-[difluoro(isocyanato)methyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-[difluoro(isocyanato)methyl]-2-fluorobenzene
PubChem CID105442426
Molecular FormulaC8H4F3NO
Molecular Weight187.12 g/mol
Exact Mass187.02
IUPAC Name1-[difluoro(isocyanato)methyl]-2-fluorobenzene
SMILESO=C=NC(F)(F)c1ccccc1F
InChIInChI=1S/C8H4F3NO/c9-7-4-2-1-3-6(7)8(10,11)12-5-13/h1-4H
InChIKeyFKSLYDLQIBZJQS-UHFFFAOYSA-N
XLogP2.21
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.12
LogP ≤ 52.21
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'}

Analyze 1-[difluoro(isocyanato)methyl]-2-fluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[difluoro(isocyanato)methyl]-2-fluorobenzene?
The IUPAC name of 1-[difluoro(isocyanato)methyl]-2-fluorobenzene (CID 105442426) is 1-[difluoro(isocyanato)methyl]-2-fluorobenzene.
What is the SMILES notation for 1-[difluoro(isocyanato)methyl]-2-fluorobenzene?
The canonical SMILES for 1-[difluoro(isocyanato)methyl]-2-fluorobenzene is O=C=NC(F)(F)c1ccccc1F.
What is the InChIKey of 1-[difluoro(isocyanato)methyl]-2-fluorobenzene?
The InChIKey is FKSLYDLQIBZJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NO/c9-7-4-2-1-3-6(7)8(10,11)12-5-13/h1-4H.
What are the key properties of 1-[difluoro(isocyanato)methyl]-2-fluorobenzene?
1-[difluoro(isocyanato)methyl]-2-fluorobenzene has a molecular weight of 187.12 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro(isocyanato)methyl]-2-fluorobenzene is sourced from PubChem (CID 105442426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).