(Z)-4-(dimethylamino)-2-fluoro-1-(4-methylpiperazin-1-yl)but-2-en-1-one

C11H20FN3O — CID 135175920

IUPAC(Z)-4-(dimethylamino)-2-fluoro-1-(4-methylpiperazin-1-yl)but-2-en-1-one
SMILESCN(C)C/C=C(\F)C(=O)N1CCN(C)CC1
InChIInChI=1S/C11H20FN3O/c1-13(2)5-4-10(12)11(16)15-8-6-14(3)7-9-15/h4H,5-9H2,1-3H3/b10-4-
InChIKeyNFRKPSCRESXEQE-WMZJFQQLSA-N
MW229.30 g/mol
LogP0.18
Rot. Bonds3

About (Z)-4-(dimethylamino)-2-fluoro-1-(4-methylpiperazin-1-yl)but-2-en-1-one

(Z)-4-(dimethylamino)-2-fluoro-1-(4-methylpiperazin-1-yl)but-2-en-1-one (PubChem CID 135175920) has the molecular formula C11H20FN3O and a molecular weight of 229.30 g/mol. Its IUPAC name is (Z)-4-(dimethylamino)-2-fluoro-1-(4-methylpiperazin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name(Z)-4-(dimethylamino)-2-fluoro-1-(4-methylpiperazin-1-yl)but-2-en-1-one
PubChem CID135175920
Molecular FormulaC11H20FN3O
Molecular Weight229.30 g/mol
Exact Mass229.16
IUPAC Name(Z)-4-(dimethylamino)-2-fluoro-1-(4-methylpiperazin-1-yl)but-2-en-1-one
SMILESCN(C)C/C=C(\F)C(=O)N1CCN(C)CC1
InChIInChI=1S/C11H20FN3O/c1-13(2)5-4-10(12)11(16)15-8-6-14(3)7-9-15/h4H,5-9H2,1-3H3/b10-4-
InChIKeyNFRKPSCRESXEQE-WMZJFQQLSA-N
XLogP0.18
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(dimethylamino)-2-fluoro-1-(4-methylpiperazin-1-yl)but-2-en-1-one?
The IUPAC name of (Z)-4-(dimethylamino)-2-fluoro-1-(4-methylpiperazin-1-yl)but-2-en-1-one (CID 135175920) is (Z)-4-(dimethylamino)-2-fluoro-1-(4-methylpiperazin-1-yl)but-2-en-1-one.
What is the SMILES notation for (Z)-4-(dimethylamino)-2-fluoro-1-(4-methylpiperazin-1-yl)but-2-en-1-one?
The canonical SMILES for (Z)-4-(dimethylamino)-2-fluoro-1-(4-methylpiperazin-1-yl)but-2-en-1-one is CN(C)C/C=C(\F)C(=O)N1CCN(C)CC1.
What is the InChIKey of (Z)-4-(dimethylamino)-2-fluoro-1-(4-methylpiperazin-1-yl)but-2-en-1-one?
The InChIKey is NFRKPSCRESXEQE-WMZJFQQLSA-N. The full InChI is InChI=1S/C11H20FN3O/c1-13(2)5-4-10(12)11(16)15-8-6-14(3)7-9-15/h4H,5-9H2,1-3H3/b10-4-.
What are the key properties of (Z)-4-(dimethylamino)-2-fluoro-1-(4-methylpiperazin-1-yl)but-2-en-1-one?
(Z)-4-(dimethylamino)-2-fluoro-1-(4-methylpiperazin-1-yl)but-2-en-1-one has a molecular weight of 229.30 g/mol, XLogP of 0.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(dimethylamino)-2-fluoro-1-(4-methylpiperazin-1-yl)but-2-en-1-one is sourced from PubChem (CID 135175920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).