1,2-dichloro-3-fluoro-4-isocyanobenzene

C₇H₂Cl₂FN — CID 140871527

About 1,2-dichloro-3-fluoro-4-isocyanobenzene

1,2-dichloro-3-fluoro-4-isocyanobenzene (PubChem CID 140871527) has the molecular formula C₇H₂Cl₂FN and a molecular weight of 190.00 g/mol. Its IUPAC name is 1,2-dichloro-3-fluoro-4-isocyanobenzene.

Molecular Properties

• Compound Name: 1,2-dichloro-3-fluoro-4-isocyanobenzene
• PubChem CID: 140871527
• Molecular Formula: C₇H₂Cl₂FN
• Molecular Weight: 190.00 g/mol
• Exact Mass: 188.95
• IUPAC Name: 1,2-dichloro-3-fluoro-4-isocyanobenzene
• SMILES: [C-]#[N+]c1ccc(Cl)c(Cl)c1F
• InChI: InChI=1S/C7H2Cl2FN/c1-11-5-3-2-4(8)6(9)7(5)10/h2-3H
• InChIKey: RDBFAMUQMXYYCD-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 4.36 Ų
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	190.00
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-3-fluoro-4-isocyanobenzene?

The IUPAC name of 1,2-dichloro-3-fluoro-4-isocyanobenzene (CID 140871527) is 1,2-dichloro-3-fluoro-4-isocyanobenzene.

What is the SMILES notation for 1,2-dichloro-3-fluoro-4-isocyanobenzene?

The canonical SMILES for 1,2-dichloro-3-fluoro-4-isocyanobenzene is [C-]#[N+]c1ccc(Cl)c(Cl)c1F.

What is the InChIKey of 1,2-dichloro-3-fluoro-4-isocyanobenzene?

The InChIKey is RDBFAMUQMXYYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2Cl2FN/c1-11-5-3-2-4(8)6(9)7(5)10/h2-3H.

What are the key properties of 1,2-dichloro-3-fluoro-4-isocyanobenzene?

1,2-dichloro-3-fluoro-4-isocyanobenzene has a molecular weight of 190.00 g/mol, XLogP of 3.68, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-dichloro-3-fluoro-4-isocyanobenzene is sourced from PubChem (CID 140871527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 140871527 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.