1-(2-fluoro-4-iodophenyl)pyrrolidine-3-carbaldehyde

C11H11FINO — CID 164851294

IUPAC1-(2-fluoro-4-iodophenyl)pyrrolidine-3-carbaldehyde
SMILESO=CC1CCN(c2ccc(I)cc2F)C1
InChIInChI=1S/C11H11FINO/c12-10-5-9(13)1-2-11(10)14-4-3-8(6-14)7-15/h1-2,5,7-8H,3-4,6H2
InChIKeyROBBWVYDXSVGLX-UHFFFAOYSA-N
MW319.12 g/mol
LogP2.46
Rot. Bonds2

About 1-(2-fluoro-4-iodophenyl)pyrrolidine-3-carbaldehyde

1-(2-fluoro-4-iodophenyl)pyrrolidine-3-carbaldehyde (PubChem CID 164851294) has the molecular formula C11H11FINO and a molecular weight of 319.12 g/mol. Its IUPAC name is 1-(2-fluoro-4-iodophenyl)pyrrolidine-3-carbaldehyde.

Molecular Properties

Compound Name1-(2-fluoro-4-iodophenyl)pyrrolidine-3-carbaldehyde
PubChem CID164851294
Molecular FormulaC11H11FINO
Molecular Weight319.12 g/mol
Exact Mass318.99
IUPAC Name1-(2-fluoro-4-iodophenyl)pyrrolidine-3-carbaldehyde
SMILESO=CC1CCN(c2ccc(I)cc2F)C1
InChIInChI=1S/C11H11FINO/c12-10-5-9(13)1-2-11(10)14-4-3-8(6-14)7-15/h1-2,5,7-8H,3-4,6H2
InChIKeyROBBWVYDXSVGLX-UHFFFAOYSA-N
XLogP2.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.12
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-iodophenyl)pyrrolidine-3-carbaldehyde?
The IUPAC name of 1-(2-fluoro-4-iodophenyl)pyrrolidine-3-carbaldehyde (CID 164851294) is 1-(2-fluoro-4-iodophenyl)pyrrolidine-3-carbaldehyde.
What is the SMILES notation for 1-(2-fluoro-4-iodophenyl)pyrrolidine-3-carbaldehyde?
The canonical SMILES for 1-(2-fluoro-4-iodophenyl)pyrrolidine-3-carbaldehyde is O=CC1CCN(c2ccc(I)cc2F)C1.
What is the InChIKey of 1-(2-fluoro-4-iodophenyl)pyrrolidine-3-carbaldehyde?
The InChIKey is ROBBWVYDXSVGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FINO/c12-10-5-9(13)1-2-11(10)14-4-3-8(6-14)7-15/h1-2,5,7-8H,3-4,6H2.
What are the key properties of 1-(2-fluoro-4-iodophenyl)pyrrolidine-3-carbaldehyde?
1-(2-fluoro-4-iodophenyl)pyrrolidine-3-carbaldehyde has a molecular weight of 319.12 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-iodophenyl)pyrrolidine-3-carbaldehyde is sourced from PubChem (CID 164851294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).