2-fluoro-4-isocyanobenzonitrile

C8H3FN2 — CID 58972991

IUPAC2-fluoro-4-isocyanobenzonitrile
SMILES[C-]#[N+]c1ccc(C#N)c(F)c1
InChIInChI=1S/C8H3FN2/c1-11-7-3-2-6(5-10)8(9)4-7/h2-4H
InChIKeyHPSYGKFMDVFQJM-UHFFFAOYSA-N
MW146.12 g/mol
LogP2.25
Rot. Bonds

About 2-fluoro-4-isocyanobenzonitrile

2-fluoro-4-isocyanobenzonitrile (PubChem CID 58972991) has the molecular formula C8H3FN2 and a molecular weight of 146.12 g/mol. Its IUPAC name is 2-fluoro-4-isocyanobenzonitrile.

Molecular Properties

Compound Name2-fluoro-4-isocyanobenzonitrile
PubChem CID58972991
Molecular FormulaC8H3FN2
Molecular Weight146.12 g/mol
Exact Mass146.03
IUPAC Name2-fluoro-4-isocyanobenzonitrile
SMILES[C-]#[N+]c1ccc(C#N)c(F)c1
InChIInChI=1S/C8H3FN2/c1-11-7-3-2-6(5-10)8(9)4-7/h2-4H
InChIKeyHPSYGKFMDVFQJM-UHFFFAOYSA-N
XLogP2.25
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.12
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-fluoro-4-isocyanobenzonitrile?
The IUPAC name of 2-fluoro-4-isocyanobenzonitrile (CID 58972991) is 2-fluoro-4-isocyanobenzonitrile.
What is the SMILES notation for 2-fluoro-4-isocyanobenzonitrile?
The canonical SMILES for 2-fluoro-4-isocyanobenzonitrile is [C-]#[N+]c1ccc(C#N)c(F)c1.
What is the InChIKey of 2-fluoro-4-isocyanobenzonitrile?
The InChIKey is HPSYGKFMDVFQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3FN2/c1-11-7-3-2-6(5-10)8(9)4-7/h2-4H.
What are the key properties of 2-fluoro-4-isocyanobenzonitrile?
2-fluoro-4-isocyanobenzonitrile has a molecular weight of 146.12 g/mol, XLogP of 2.25, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-isocyanobenzonitrile is sourced from PubChem (CID 58972991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).