(E)-4-fluoro-1-[(2R,5S)-4-iodo-2,5-dimethylpiperazin-1-yl]but-2-en-1-one

C10H16FIN2O — CID 167185966

IUPAC(E)-4-fluoro-1-[(2R,5S)-4-iodo-2,5-dimethylpiperazin-1-yl]but-2-en-1-one
SMILESC[C@@H]1CN(I)[C@@H](C)CN1C(=O)/C=C/CF
InChIInChI=1S/C10H16FIN2O/c1-8-7-14(12)9(2)6-13(8)10(15)4-3-5-11/h3-4,8-9H,5-7H2,1-2H3/b4-3+/t8-,9+/m1/s1
InChIKeySLYBYKKPTOUGAF-BKIAHZASSA-N
MW326.15 g/mol
LogP1.78
Rot. Bonds2

About (E)-4-fluoro-1-[(2R,5S)-4-iodo-2,5-dimethylpiperazin-1-yl]but-2-en-1-one

(E)-4-fluoro-1-[(2R,5S)-4-iodo-2,5-dimethylpiperazin-1-yl]but-2-en-1-one (PubChem CID 167185966) has the molecular formula C10H16FIN2O and a molecular weight of 326.15 g/mol. Its IUPAC name is (E)-4-fluoro-1-[(2R,5S)-4-iodo-2,5-dimethylpiperazin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-fluoro-1-[(2R,5S)-4-iodo-2,5-dimethylpiperazin-1-yl]but-2-en-1-one
PubChem CID167185966
Molecular FormulaC10H16FIN2O
Molecular Weight326.15 g/mol
Exact Mass326.03
IUPAC Name(E)-4-fluoro-1-[(2R,5S)-4-iodo-2,5-dimethylpiperazin-1-yl]but-2-en-1-one
SMILESC[C@@H]1CN(I)[C@@H](C)CN1C(=O)/C=C/CF
InChIInChI=1S/C10H16FIN2O/c1-8-7-14(12)9(2)6-13(8)10(15)4-3-5-11/h3-4,8-9H,5-7H2,1-2H3/b4-3+/t8-,9+/m1/s1
InChIKeySLYBYKKPTOUGAF-BKIAHZASSA-N
XLogP1.78
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 51.78
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 (E)-4-fluoro-1-[(2R,5S)-4-iodo-2,5-dimethylpiperazin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-4-fluoro-1-[(2R,5S)-4-iodo-2,5-dimethylpiperazin-1-yl]but-2-en-1-one (CID 167185966) is (E)-4-fluoro-1-[(2R,5S)-4-iodo-2,5-dimethylpiperazin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-fluoro-1-[(2R,5S)-4-iodo-2,5-dimethylpiperazin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-fluoro-1-[(2R,5S)-4-iodo-2,5-dimethylpiperazin-1-yl]but-2-en-1-one is C[C@@H]1CN(I)[C@@H](C)CN1C(=O)/C=C/CF.
What is the InChIKey of (E)-4-fluoro-1-[(2R,5S)-4-iodo-2,5-dimethylpiperazin-1-yl]but-2-en-1-one?
The InChIKey is SLYBYKKPTOUGAF-BKIAHZASSA-N. The full InChI is InChI=1S/C10H16FIN2O/c1-8-7-14(12)9(2)6-13(8)10(15)4-3-5-11/h3-4,8-9H,5-7H2,1-2H3/b4-3+/t8-,9+/m1/s1.
What are the key properties of (E)-4-fluoro-1-[(2R,5S)-4-iodo-2,5-dimethylpiperazin-1-yl]but-2-en-1-one?
(E)-4-fluoro-1-[(2R,5S)-4-iodo-2,5-dimethylpiperazin-1-yl]but-2-en-1-one has a molecular weight of 326.15 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-fluoro-1-[(2R,5S)-4-iodo-2,5-dimethylpiperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 167185966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).