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

C10H17FN2O — CID 169136287

IUPAC(E)-1-(3,4-dimethylpiperazin-1-yl)-4-fluorobut-2-en-1-one
SMILESCC1CN(C(=O)/C=C/CF)CCN1C
InChIInChI=1S/C10H17FN2O/c1-9-8-13(7-6-12(9)2)10(14)4-3-5-11/h3-4,9H,5-8H2,1-2H3/b4-3+
InChIKeyQCMDCGTWXXVJKR-ONEGZZNKSA-N
MW200.26 g/mol
LogP0.67
Rot. Bonds2

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

(E)-1-(3,4-dimethylpiperazin-1-yl)-4-fluorobut-2-en-1-one (PubChem CID 169136287) has the molecular formula C10H17FN2O and a molecular weight of 200.26 g/mol. Its IUPAC name is (E)-1-(3,4-dimethylpiperazin-1-yl)-4-fluorobut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dimethylpiperazin-1-yl)-4-fluorobut-2-en-1-one
PubChem CID169136287
Molecular FormulaC10H17FN2O
Molecular Weight200.26 g/mol
Exact Mass200.13
IUPAC Name(E)-1-(3,4-dimethylpiperazin-1-yl)-4-fluorobut-2-en-1-one
SMILESCC1CN(C(=O)/C=C/CF)CCN1C
InChIInChI=1S/C10H17FN2O/c1-9-8-13(7-6-12(9)2)10(14)4-3-5-11/h3-4,9H,5-8H2,1-2H3/b4-3+
InChIKeyQCMDCGTWXXVJKR-ONEGZZNKSA-N
XLogP0.67
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-1-(3,4-dimethylpiperazin-1-yl)-4-fluorobut-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dimethylpiperazin-1-yl)-4-fluorobut-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dimethylpiperazin-1-yl)-4-fluorobut-2-en-1-one (CID 169136287) is (E)-1-(3,4-dimethylpiperazin-1-yl)-4-fluorobut-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dimethylpiperazin-1-yl)-4-fluorobut-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dimethylpiperazin-1-yl)-4-fluorobut-2-en-1-one is CC1CN(C(=O)/C=C/CF)CCN1C.
What is the InChIKey of (E)-1-(3,4-dimethylpiperazin-1-yl)-4-fluorobut-2-en-1-one?
The InChIKey is QCMDCGTWXXVJKR-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H17FN2O/c1-9-8-13(7-6-12(9)2)10(14)4-3-5-11/h3-4,9H,5-8H2,1-2H3/b4-3+.
What are the key properties of (E)-1-(3,4-dimethylpiperazin-1-yl)-4-fluorobut-2-en-1-one?
(E)-1-(3,4-dimethylpiperazin-1-yl)-4-fluorobut-2-en-1-one has a molecular weight of 200.26 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dimethylpiperazin-1-yl)-4-fluorobut-2-en-1-one is sourced from PubChem (CID 169136287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).