4-chloro-2-fluoro-1-isocyanobenzene

C7H3ClFN — CID 4269003

IUPAC4-chloro-2-fluoro-1-isocyanobenzene
SMILES[C-]#[N+]c1ccc(Cl)cc1F
InChIInChI=1S/C7H3ClFN/c1-10-7-3-2-5(8)4-6(7)9/h2-4H
InChIKeyFJCNKXISAICRIT-UHFFFAOYSA-N
MW155.56 g/mol
LogP3.03
Rot. Bonds

About 4-chloro-2-fluoro-1-isocyanobenzene

4-chloro-2-fluoro-1-isocyanobenzene (PubChem CID 4269003) has the molecular formula C7H3ClFN and a molecular weight of 155.56 g/mol. Its IUPAC name is 4-chloro-2-fluoro-1-isocyanobenzene.

Molecular Properties

Compound Name4-chloro-2-fluoro-1-isocyanobenzene
PubChem CID4269003
Molecular FormulaC7H3ClFN
Molecular Weight155.56 g/mol
Exact Mass154.99
IUPAC Name4-chloro-2-fluoro-1-isocyanobenzene
SMILES[C-]#[N+]c1ccc(Cl)cc1F
InChIInChI=1S/C7H3ClFN/c1-10-7-3-2-5(8)4-6(7)9/h2-4H
InChIKeyFJCNKXISAICRIT-UHFFFAOYSA-N
XLogP3.03
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.56
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-1-isocyanobenzene?
The IUPAC name of 4-chloro-2-fluoro-1-isocyanobenzene (CID 4269003) is 4-chloro-2-fluoro-1-isocyanobenzene.
What is the SMILES notation for 4-chloro-2-fluoro-1-isocyanobenzene?
The canonical SMILES for 4-chloro-2-fluoro-1-isocyanobenzene is [C-]#[N+]c1ccc(Cl)cc1F.
What is the InChIKey of 4-chloro-2-fluoro-1-isocyanobenzene?
The InChIKey is FJCNKXISAICRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClFN/c1-10-7-3-2-5(8)4-6(7)9/h2-4H.
What are the key properties of 4-chloro-2-fluoro-1-isocyanobenzene?
4-chloro-2-fluoro-1-isocyanobenzene has a molecular weight of 155.56 g/mol, XLogP of 3.03, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-1-isocyanobenzene is sourced from PubChem (CID 4269003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).