1-fluoro-3-isocyanopropane

C4H6FN — CID 84762006

IUPAC1-fluoro-3-isocyanopropane
SMILES[C-]#[N+]CCCF
InChIInChI=1S/C4H6FN/c1-6-4-2-3-5/h2-4H2
InChIKeyXQZRJSVOIFFJMG-UHFFFAOYSA-N
MW87.10 g/mol
LogP1.27
Rot. Bonds2

About 1-fluoro-3-isocyanopropane

1-fluoro-3-isocyanopropane (PubChem CID 84762006) has the molecular formula C4H6FN and a molecular weight of 87.10 g/mol. Its IUPAC name is 1-fluoro-3-isocyanopropane.

Molecular Properties

Compound Name1-fluoro-3-isocyanopropane
PubChem CID84762006
Molecular FormulaC4H6FN
Molecular Weight87.10 g/mol
Exact Mass87.05
IUPAC Name1-fluoro-3-isocyanopropane
SMILES[C-]#[N+]CCCF
InChIInChI=1S/C4H6FN/c1-6-4-2-3-5/h2-4H2
InChIKeyXQZRJSVOIFFJMG-UHFFFAOYSA-N
XLogP1.27
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50087.10
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-fluoro-3-isocyanopropane 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-fluoro-3-isocyanopropane?
The IUPAC name of 1-fluoro-3-isocyanopropane (CID 84762006) is 1-fluoro-3-isocyanopropane.
What is the SMILES notation for 1-fluoro-3-isocyanopropane?
The canonical SMILES for 1-fluoro-3-isocyanopropane is [C-]#[N+]CCCF.
What is the InChIKey of 1-fluoro-3-isocyanopropane?
The InChIKey is XQZRJSVOIFFJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6FN/c1-6-4-2-3-5/h2-4H2.
What are the key properties of 1-fluoro-3-isocyanopropane?
1-fluoro-3-isocyanopropane has a molecular weight of 87.10 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-isocyanopropane is sourced from PubChem (CID 84762006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).