(Z)-4-(dimethylamino)-1-(3,4-dimethylpiperazin-1-yl)-2-fluorobut-2-en-1-one

C12H22FN3O — CID 147513475

IUPAC(Z)-4-(dimethylamino)-1-(3,4-dimethylpiperazin-1-yl)-2-fluorobut-2-en-1-one
SMILESCC1CN(C(=O)/C(F)=C/CN(C)C)CCN1C
InChIInChI=1S/C12H22FN3O/c1-10-9-16(8-7-15(10)4)12(17)11(13)5-6-14(2)3/h5,10H,6-9H2,1-4H3/b11-5-
InChIKeyFJTIQWUXIXRGHM-WZUFQYTHSA-N
MW243.33 g/mol
LogP0.56
Rot. Bonds3

About (Z)-4-(dimethylamino)-1-(3,4-dimethylpiperazin-1-yl)-2-fluorobut-2-en-1-one

(Z)-4-(dimethylamino)-1-(3,4-dimethylpiperazin-1-yl)-2-fluorobut-2-en-1-one (PubChem CID 147513475) has the molecular formula C12H22FN3O and a molecular weight of 243.33 g/mol. Its IUPAC name is (Z)-4-(dimethylamino)-1-(3,4-dimethylpiperazin-1-yl)-2-fluorobut-2-en-1-one.

Molecular Properties

Compound Name(Z)-4-(dimethylamino)-1-(3,4-dimethylpiperazin-1-yl)-2-fluorobut-2-en-1-one
PubChem CID147513475
Molecular FormulaC12H22FN3O
Molecular Weight243.33 g/mol
Exact Mass243.17
IUPAC Name(Z)-4-(dimethylamino)-1-(3,4-dimethylpiperazin-1-yl)-2-fluorobut-2-en-1-one
SMILESCC1CN(C(=O)/C(F)=C/CN(C)C)CCN1C
InChIInChI=1S/C12H22FN3O/c1-10-9-16(8-7-15(10)4)12(17)11(13)5-6-14(2)3/h5,10H,6-9H2,1-4H3/b11-5-
InChIKeyFJTIQWUXIXRGHM-WZUFQYTHSA-N
XLogP0.56
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.56
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)-1-(3,4-dimethylpiperazin-1-yl)-2-fluorobut-2-en-1-one?
The IUPAC name of (Z)-4-(dimethylamino)-1-(3,4-dimethylpiperazin-1-yl)-2-fluorobut-2-en-1-one (CID 147513475) is (Z)-4-(dimethylamino)-1-(3,4-dimethylpiperazin-1-yl)-2-fluorobut-2-en-1-one.
What is the SMILES notation for (Z)-4-(dimethylamino)-1-(3,4-dimethylpiperazin-1-yl)-2-fluorobut-2-en-1-one?
The canonical SMILES for (Z)-4-(dimethylamino)-1-(3,4-dimethylpiperazin-1-yl)-2-fluorobut-2-en-1-one is CC1CN(C(=O)/C(F)=C/CN(C)C)CCN1C.
What is the InChIKey of (Z)-4-(dimethylamino)-1-(3,4-dimethylpiperazin-1-yl)-2-fluorobut-2-en-1-one?
The InChIKey is FJTIQWUXIXRGHM-WZUFQYTHSA-N. The full InChI is InChI=1S/C12H22FN3O/c1-10-9-16(8-7-15(10)4)12(17)11(13)5-6-14(2)3/h5,10H,6-9H2,1-4H3/b11-5-.
What are the key properties of (Z)-4-(dimethylamino)-1-(3,4-dimethylpiperazin-1-yl)-2-fluorobut-2-en-1-one?
(Z)-4-(dimethylamino)-1-(3,4-dimethylpiperazin-1-yl)-2-fluorobut-2-en-1-one has a molecular weight of 243.33 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(dimethylamino)-1-(3,4-dimethylpiperazin-1-yl)-2-fluorobut-2-en-1-one is sourced from PubChem (CID 147513475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).