1-[3-fluoro-2-(isocyanatomethyl)phenyl]pyrrolidine

C12H13FN2O — CID 117314049

IUPAC1-[3-fluoro-2-(isocyanatomethyl)phenyl]pyrrolidine
SMILESO=C=NCc1c(F)cccc1N1CCCC1
InChIInChI=1S/C12H13FN2O/c13-11-4-3-5-12(10(11)8-14-9-16)15-6-1-2-7-15/h3-5H,1-2,6-8H2
InChIKeySXQANKYNNUZKHH-UHFFFAOYSA-N
MW220.25 g/mol
LogP2.26
Rot. Bonds3

About 1-[3-fluoro-2-(isocyanatomethyl)phenyl]pyrrolidine

1-[3-fluoro-2-(isocyanatomethyl)phenyl]pyrrolidine (PubChem CID 117314049) has the molecular formula C12H13FN2O and a molecular weight of 220.25 g/mol. Its IUPAC name is 1-[3-fluoro-2-(isocyanatomethyl)phenyl]pyrrolidine.

Molecular Properties

Compound Name1-[3-fluoro-2-(isocyanatomethyl)phenyl]pyrrolidine
PubChem CID117314049
Molecular FormulaC12H13FN2O
Molecular Weight220.25 g/mol
Exact Mass220.10
IUPAC Name1-[3-fluoro-2-(isocyanatomethyl)phenyl]pyrrolidine
SMILESO=C=NCc1c(F)cccc1N1CCCC1
InChIInChI=1S/C12H13FN2O/c13-11-4-3-5-12(10(11)8-14-9-16)15-6-1-2-7-15/h3-5H,1-2,6-8H2
InChIKeySXQANKYNNUZKHH-UHFFFAOYSA-N
XLogP2.26
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 1-[3-fluoro-2-(isocyanatomethyl)phenyl]pyrrolidine 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-[3-fluoro-2-(isocyanatomethyl)phenyl]pyrrolidine?
The IUPAC name of 1-[3-fluoro-2-(isocyanatomethyl)phenyl]pyrrolidine (CID 117314049) is 1-[3-fluoro-2-(isocyanatomethyl)phenyl]pyrrolidine.
What is the SMILES notation for 1-[3-fluoro-2-(isocyanatomethyl)phenyl]pyrrolidine?
The canonical SMILES for 1-[3-fluoro-2-(isocyanatomethyl)phenyl]pyrrolidine is O=C=NCc1c(F)cccc1N1CCCC1.
What is the InChIKey of 1-[3-fluoro-2-(isocyanatomethyl)phenyl]pyrrolidine?
The InChIKey is SXQANKYNNUZKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O/c13-11-4-3-5-12(10(11)8-14-9-16)15-6-1-2-7-15/h3-5H,1-2,6-8H2.
What are the key properties of 1-[3-fluoro-2-(isocyanatomethyl)phenyl]pyrrolidine?
1-[3-fluoro-2-(isocyanatomethyl)phenyl]pyrrolidine has a molecular weight of 220.25 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-2-(isocyanatomethyl)phenyl]pyrrolidine is sourced from PubChem (CID 117314049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).