1-[3-(fluoromethyl)-4-(iodomethyl)piperazin-1-yl]prop-2-en-1-one

C9H14FIN2O — CID 166698663

IUPAC1-[3-(fluoromethyl)-4-(iodomethyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(CI)C(CF)C1
InChIInChI=1S/C9H14FIN2O/c1-2-9(14)12-3-4-13(7-11)8(5-10)6-12/h2,8H,1,3-7H2
InChIKeySYALGZARQMCBFX-UHFFFAOYSA-N
MW312.13 g/mol
LogP1.05
Rot. Bonds3

About 1-[3-(fluoromethyl)-4-(iodomethyl)piperazin-1-yl]prop-2-en-1-one

1-[3-(fluoromethyl)-4-(iodomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 166698663) has the molecular formula C9H14FIN2O and a molecular weight of 312.13 g/mol. Its IUPAC name is 1-[3-(fluoromethyl)-4-(iodomethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(fluoromethyl)-4-(iodomethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID166698663
Molecular FormulaC9H14FIN2O
Molecular Weight312.13 g/mol
Exact Mass312.01
IUPAC Name1-[3-(fluoromethyl)-4-(iodomethyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(CI)C(CF)C1
InChIInChI=1S/C9H14FIN2O/c1-2-9(14)12-3-4-13(7-11)8(5-10)6-12/h2,8H,1,3-7H2
InChIKeySYALGZARQMCBFX-UHFFFAOYSA-N
XLogP1.05
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.13
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(fluoromethyl)-4-(iodomethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-(fluoromethyl)-4-(iodomethyl)piperazin-1-yl]prop-2-en-1-one (CID 166698663) is 1-[3-(fluoromethyl)-4-(iodomethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-(fluoromethyl)-4-(iodomethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-(fluoromethyl)-4-(iodomethyl)piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(CI)C(CF)C1.
What is the InChIKey of 1-[3-(fluoromethyl)-4-(iodomethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is SYALGZARQMCBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FIN2O/c1-2-9(14)12-3-4-13(7-11)8(5-10)6-12/h2,8H,1,3-7H2.
What are the key properties of 1-[3-(fluoromethyl)-4-(iodomethyl)piperazin-1-yl]prop-2-en-1-one?
1-[3-(fluoromethyl)-4-(iodomethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 312.13 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(fluoromethyl)-4-(iodomethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166698663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).