(E)-4-(3-fluoropyrrolidin-1-yl)-N-iodobut-2-enamide

C8H12FIN2O — CID 166685789

IUPAC(E)-4-(3-fluoropyrrolidin-1-yl)-N-iodobut-2-enamide
SMILESO=C(/C=C/CN1CCC(F)C1)NI
InChIInChI=1S/C8H12FIN2O/c9-7-3-5-12(6-7)4-1-2-8(13)11-10/h1-2,7H,3-6H2,(H,11,13)/b2-1+
InChIKeyFWMKXSNONYQDAS-OWOJBTEDSA-N
MW298.10 g/mol
LogP1.05
Rot. Bonds3

About (E)-4-(3-fluoropyrrolidin-1-yl)-N-iodobut-2-enamide

(E)-4-(3-fluoropyrrolidin-1-yl)-N-iodobut-2-enamide (PubChem CID 166685789) has the molecular formula C8H12FIN2O and a molecular weight of 298.10 g/mol. Its IUPAC name is (E)-4-(3-fluoropyrrolidin-1-yl)-N-iodobut-2-enamide.

Molecular Properties

Compound Name(E)-4-(3-fluoropyrrolidin-1-yl)-N-iodobut-2-enamide
PubChem CID166685789
Molecular FormulaC8H12FIN2O
Molecular Weight298.10 g/mol
Exact Mass298.00
IUPAC Name(E)-4-(3-fluoropyrrolidin-1-yl)-N-iodobut-2-enamide
SMILESO=C(/C=C/CN1CCC(F)C1)NI
InChIInChI=1S/C8H12FIN2O/c9-7-3-5-12(6-7)4-1-2-8(13)11-10/h1-2,7H,3-6H2,(H,11,13)/b2-1+
InChIKeyFWMKXSNONYQDAS-OWOJBTEDSA-N
XLogP1.05
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.10
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-fluoropyrrolidin-1-yl)-N-iodobut-2-enamide?
The IUPAC name of (E)-4-(3-fluoropyrrolidin-1-yl)-N-iodobut-2-enamide (CID 166685789) is (E)-4-(3-fluoropyrrolidin-1-yl)-N-iodobut-2-enamide.
What is the SMILES notation for (E)-4-(3-fluoropyrrolidin-1-yl)-N-iodobut-2-enamide?
The canonical SMILES for (E)-4-(3-fluoropyrrolidin-1-yl)-N-iodobut-2-enamide is O=C(/C=C/CN1CCC(F)C1)NI.
What is the InChIKey of (E)-4-(3-fluoropyrrolidin-1-yl)-N-iodobut-2-enamide?
The InChIKey is FWMKXSNONYQDAS-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H12FIN2O/c9-7-3-5-12(6-7)4-1-2-8(13)11-10/h1-2,7H,3-6H2,(H,11,13)/b2-1+.
What are the key properties of (E)-4-(3-fluoropyrrolidin-1-yl)-N-iodobut-2-enamide?
(E)-4-(3-fluoropyrrolidin-1-yl)-N-iodobut-2-enamide has a molecular weight of 298.10 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-fluoropyrrolidin-1-yl)-N-iodobut-2-enamide is sourced from PubChem (CID 166685789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).