N-[1-(5-fluoropyrimidin-2-yl)-1-iodoethyl]acetamide

C8H9FIN3O — CID 68724533

IUPACN-[1-(5-fluoropyrimidin-2-yl)-1-iodoethyl]acetamide
SMILESCC(=O)NC(C)(I)c1ncc(F)cn1
InChIInChI=1S/C8H9FIN3O/c1-5(14)13-8(2,10)7-11-3-6(9)4-12-7/h3-4H,1-2H3,(H,13,14)
InChIKeyINBLBAYZHGGUJN-UHFFFAOYSA-N
MW309.08 g/mol
LogP1.36
Rot. Bonds2

About N-[1-(5-fluoropyrimidin-2-yl)-1-iodoethyl]acetamide

N-[1-(5-fluoropyrimidin-2-yl)-1-iodoethyl]acetamide (PubChem CID 68724533) has the molecular formula C8H9FIN3O and a molecular weight of 309.08 g/mol. Its IUPAC name is N-[1-(5-fluoropyrimidin-2-yl)-1-iodoethyl]acetamide.

Molecular Properties

Compound NameN-[1-(5-fluoropyrimidin-2-yl)-1-iodoethyl]acetamide
PubChem CID68724533
Molecular FormulaC8H9FIN3O
Molecular Weight309.08 g/mol
Exact Mass308.98
IUPAC NameN-[1-(5-fluoropyrimidin-2-yl)-1-iodoethyl]acetamide
SMILESCC(=O)NC(C)(I)c1ncc(F)cn1
InChIInChI=1S/C8H9FIN3O/c1-5(14)13-8(2,10)7-11-3-6(9)4-12-7/h3-4H,1-2H3,(H,13,14)
InChIKeyINBLBAYZHGGUJN-UHFFFAOYSA-N
XLogP1.36
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.08
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-fluoropyrimidin-2-yl)-1-iodoethyl]acetamide?
The IUPAC name of N-[1-(5-fluoropyrimidin-2-yl)-1-iodoethyl]acetamide (CID 68724533) is N-[1-(5-fluoropyrimidin-2-yl)-1-iodoethyl]acetamide.
What is the SMILES notation for N-[1-(5-fluoropyrimidin-2-yl)-1-iodoethyl]acetamide?
The canonical SMILES for N-[1-(5-fluoropyrimidin-2-yl)-1-iodoethyl]acetamide is CC(=O)NC(C)(I)c1ncc(F)cn1.
What is the InChIKey of N-[1-(5-fluoropyrimidin-2-yl)-1-iodoethyl]acetamide?
The InChIKey is INBLBAYZHGGUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FIN3O/c1-5(14)13-8(2,10)7-11-3-6(9)4-12-7/h3-4H,1-2H3,(H,13,14).
What are the key properties of N-[1-(5-fluoropyrimidin-2-yl)-1-iodoethyl]acetamide?
N-[1-(5-fluoropyrimidin-2-yl)-1-iodoethyl]acetamide has a molecular weight of 309.08 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-fluoropyrimidin-2-yl)-1-iodoethyl]acetamide is sourced from PubChem (CID 68724533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).