(2-fluoro-3-phenylazirin-2-yl)-pyrrolidin-1-ylmethanone

C13H13FN2O — CID 146169171

IUPAC(2-fluoro-3-phenylazirin-2-yl)-pyrrolidin-1-ylmethanone
SMILESO=C(N1CCCC1)C1(F)N=C1c1ccccc1
InChIInChI=1S/C13H13FN2O/c14-13(12(17)16-8-4-5-9-16)11(15-13)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
InChIKeyJDBGJADJWYXQDY-UHFFFAOYSA-N
MW232.26 g/mol
LogP1.78
Rot. Bonds2

About (2-fluoro-3-phenylazirin-2-yl)-pyrrolidin-1-ylmethanone

(2-fluoro-3-phenylazirin-2-yl)-pyrrolidin-1-ylmethanone (PubChem CID 146169171) has the molecular formula C13H13FN2O and a molecular weight of 232.26 g/mol. Its IUPAC name is (2-fluoro-3-phenylazirin-2-yl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(2-fluoro-3-phenylazirin-2-yl)-pyrrolidin-1-ylmethanone
PubChem CID146169171
Molecular FormulaC13H13FN2O
Molecular Weight232.26 g/mol
Exact Mass232.10
IUPAC Name(2-fluoro-3-phenylazirin-2-yl)-pyrrolidin-1-ylmethanone
SMILESO=C(N1CCCC1)C1(F)N=C1c1ccccc1
InChIInChI=1S/C13H13FN2O/c14-13(12(17)16-8-4-5-9-16)11(15-13)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
InChIKeyJDBGJADJWYXQDY-UHFFFAOYSA-N
XLogP1.78
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-fluoro-3-phenylazirin-2-yl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (2-fluoro-3-phenylazirin-2-yl)-pyrrolidin-1-ylmethanone (CID 146169171) is (2-fluoro-3-phenylazirin-2-yl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (2-fluoro-3-phenylazirin-2-yl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (2-fluoro-3-phenylazirin-2-yl)-pyrrolidin-1-ylmethanone is O=C(N1CCCC1)C1(F)N=C1c1ccccc1.
What is the InChIKey of (2-fluoro-3-phenylazirin-2-yl)-pyrrolidin-1-ylmethanone?
The InChIKey is JDBGJADJWYXQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O/c14-13(12(17)16-8-4-5-9-16)11(15-13)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2.
What are the key properties of (2-fluoro-3-phenylazirin-2-yl)-pyrrolidin-1-ylmethanone?
(2-fluoro-3-phenylazirin-2-yl)-pyrrolidin-1-ylmethanone has a molecular weight of 232.26 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-3-phenylazirin-2-yl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 146169171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).