1-[(2R)-2-(fluoromethyl)-4-iodopiperazin-1-yl]prop-2-en-1-one

C8H12FIN2O — CID 167122543

IUPAC1-[(2R)-2-(fluoromethyl)-4-iodopiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(I)C[C@@H]1CF
InChIInChI=1S/C8H12FIN2O/c1-2-8(13)12-4-3-11(10)6-7(12)5-9/h2,7H,1,3-6H2/t7-/m0/s1
InChIKeyLOYWYMXACWRTDO-ZETCQYMHSA-N
MW298.10 g/mol
LogP1.00
Rot. Bonds2

About 1-[(2R)-2-(fluoromethyl)-4-iodopiperazin-1-yl]prop-2-en-1-one

1-[(2R)-2-(fluoromethyl)-4-iodopiperazin-1-yl]prop-2-en-1-one (PubChem CID 167122543) has the molecular formula C8H12FIN2O and a molecular weight of 298.10 g/mol. Its IUPAC name is 1-[(2R)-2-(fluoromethyl)-4-iodopiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R)-2-(fluoromethyl)-4-iodopiperazin-1-yl]prop-2-en-1-one
PubChem CID167122543
Molecular FormulaC8H12FIN2O
Molecular Weight298.10 g/mol
Exact Mass298.00
IUPAC Name1-[(2R)-2-(fluoromethyl)-4-iodopiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(I)C[C@@H]1CF
InChIInChI=1S/C8H12FIN2O/c1-2-8(13)12-4-3-11(10)6-7(12)5-9/h2,7H,1,3-6H2/t7-/m0/s1
InChIKeyLOYWYMXACWRTDO-ZETCQYMHSA-N
XLogP1.00
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.10
LogP ≤ 51.00
H-Bond Donors ≤ 50
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 1-[(2R)-2-(fluoromethyl)-4-iodopiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R)-2-(fluoromethyl)-4-iodopiperazin-1-yl]prop-2-en-1-one (CID 167122543) is 1-[(2R)-2-(fluoromethyl)-4-iodopiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R)-2-(fluoromethyl)-4-iodopiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R)-2-(fluoromethyl)-4-iodopiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(I)C[C@@H]1CF.
What is the InChIKey of 1-[(2R)-2-(fluoromethyl)-4-iodopiperazin-1-yl]prop-2-en-1-one?
The InChIKey is LOYWYMXACWRTDO-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H12FIN2O/c1-2-8(13)12-4-3-11(10)6-7(12)5-9/h2,7H,1,3-6H2/t7-/m0/s1.
What are the key properties of 1-[(2R)-2-(fluoromethyl)-4-iodopiperazin-1-yl]prop-2-en-1-one?
1-[(2R)-2-(fluoromethyl)-4-iodopiperazin-1-yl]prop-2-en-1-one has a molecular weight of 298.10 g/mol, XLogP of 1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(fluoromethyl)-4-iodopiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167122543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).