3-fluoro-4-(isocyanomethyl)benzonitrile

C9H5FN2 — CID 169008630

IUPAC3-fluoro-4-(isocyanomethyl)benzonitrile
SMILES[C-]#[N+]Cc1ccc(C#N)cc1F
InChIInChI=1S/C9H5FN2/c1-12-6-8-3-2-7(5-11)4-9(8)10/h2-4H,6H2
InChIKeyYHXPVDYRFRDVFH-UHFFFAOYSA-N
MW160.15 g/mol
LogP2.12
Rot. Bonds1

About 3-fluoro-4-(isocyanomethyl)benzonitrile

3-fluoro-4-(isocyanomethyl)benzonitrile (PubChem CID 169008630) has the molecular formula C9H5FN2 and a molecular weight of 160.15 g/mol. Its IUPAC name is 3-fluoro-4-(isocyanomethyl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(isocyanomethyl)benzonitrile
PubChem CID169008630
Molecular FormulaC9H5FN2
Molecular Weight160.15 g/mol
Exact Mass160.04
IUPAC Name3-fluoro-4-(isocyanomethyl)benzonitrile
SMILES[C-]#[N+]Cc1ccc(C#N)cc1F
InChIInChI=1S/C9H5FN2/c1-12-6-8-3-2-7(5-11)4-9(8)10/h2-4H,6H2
InChIKeyYHXPVDYRFRDVFH-UHFFFAOYSA-N
XLogP2.12
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.15
LogP ≤ 52.12
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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Related Compounds

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4-[[2-aminoethyl(methyl)amino]methyl]-3-fluorobenzonitrile
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3-fluoro-4-[[methyl(propyl)amino]methyl]benzonitrile
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3-fluoro-4-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(isocyanomethyl)benzonitrile?
The IUPAC name of 3-fluoro-4-(isocyanomethyl)benzonitrile (CID 169008630) is 3-fluoro-4-(isocyanomethyl)benzonitrile.
What is the SMILES notation for 3-fluoro-4-(isocyanomethyl)benzonitrile?
The canonical SMILES for 3-fluoro-4-(isocyanomethyl)benzonitrile is [C-]#[N+]Cc1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-(isocyanomethyl)benzonitrile?
The InChIKey is YHXPVDYRFRDVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5FN2/c1-12-6-8-3-2-7(5-11)4-9(8)10/h2-4H,6H2.
What are the key properties of 3-fluoro-4-(isocyanomethyl)benzonitrile?
3-fluoro-4-(isocyanomethyl)benzonitrile has a molecular weight of 160.15 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(isocyanomethyl)benzonitrile is sourced from PubChem (CID 169008630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).