1-chloro-4-fluorobenzene;isocyanic acid

C8H6ClFN2O2 — CID 88592426

IUPAC1-chloro-4-fluorobenzene;isocyanic acid
SMILESFc1ccc(Cl)cc1.N=C=O.N=C=O
InChIInChI=1S/C6H4ClF.2CHNO/c7-5-1-3-6(8)4-2-5;2*2-1-3/h1-4H;2*2H
InChIKeyFALGBHZWHOOCAH-UHFFFAOYSA-N
MW216.60 g/mol
LogP2.28
Rot. Bonds

About 1-chloro-4-fluorobenzene;isocyanic acid

1-chloro-4-fluorobenzene;isocyanic acid (PubChem CID 88592426) has the molecular formula C8H6ClFN2O2 and a molecular weight of 216.60 g/mol. Its IUPAC name is 1-chloro-4-fluorobenzene;isocyanic acid.

Molecular Properties

Compound Name1-chloro-4-fluorobenzene;isocyanic acid
PubChem CID88592426
Molecular FormulaC8H6ClFN2O2
Molecular Weight216.60 g/mol
Exact Mass216.01
IUPAC Name1-chloro-4-fluorobenzene;isocyanic acid
SMILESFc1ccc(Cl)cc1.N=C=O.N=C=O
InChIInChI=1S/C6H4ClF.2CHNO/c7-5-1-3-6(8)4-2-5;2*2-1-3/h1-4H;2*2H
InChIKeyFALGBHZWHOOCAH-UHFFFAOYSA-N
XLogP2.28
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.60
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-chloro-4-fluorobenzene;isocyanic acid 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-chloro-4-fluorobenzene;isocyanic acid?
The IUPAC name of 1-chloro-4-fluorobenzene;isocyanic acid (CID 88592426) is 1-chloro-4-fluorobenzene;isocyanic acid.
What is the SMILES notation for 1-chloro-4-fluorobenzene;isocyanic acid?
The canonical SMILES for 1-chloro-4-fluorobenzene;isocyanic acid is Fc1ccc(Cl)cc1.N=C=O.N=C=O.
What is the InChIKey of 1-chloro-4-fluorobenzene;isocyanic acid?
The InChIKey is FALGBHZWHOOCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClF.2CHNO/c7-5-1-3-6(8)4-2-5;2*2-1-3/h1-4H;2*2H.
What are the key properties of 1-chloro-4-fluorobenzene;isocyanic acid?
1-chloro-4-fluorobenzene;isocyanic acid has a molecular weight of 216.60 g/mol, XLogP of 2.28, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-fluorobenzene;isocyanic acid is sourced from PubChem (CID 88592426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).