(E)-5-fluoro-1-(4-methylpiperazin-1-yl)pent-3-en-2-one

C10H17FN2O — CID 162736798

IUPAC(E)-5-fluoro-1-(4-methylpiperazin-1-yl)pent-3-en-2-one
SMILESCN1CCN(CC(=O)/C=C/CF)CC1
InChIInChI=1S/C10H17FN2O/c1-12-5-7-13(8-6-12)9-10(14)3-2-4-11/h2-3H,4-9H2,1H3/b3-2+
InChIKeySPCYAKIGBQVELC-NSCUHMNNSA-N
MW200.26 g/mol
LogP0.33
Rot. Bonds4

About (E)-5-fluoro-1-(4-methylpiperazin-1-yl)pent-3-en-2-one

(E)-5-fluoro-1-(4-methylpiperazin-1-yl)pent-3-en-2-one (PubChem CID 162736798) has the molecular formula C10H17FN2O and a molecular weight of 200.26 g/mol. Its IUPAC name is (E)-5-fluoro-1-(4-methylpiperazin-1-yl)pent-3-en-2-one.

Molecular Properties

Compound Name(E)-5-fluoro-1-(4-methylpiperazin-1-yl)pent-3-en-2-one
PubChem CID162736798
Molecular FormulaC10H17FN2O
Molecular Weight200.26 g/mol
Exact Mass200.13
IUPAC Name(E)-5-fluoro-1-(4-methylpiperazin-1-yl)pent-3-en-2-one
SMILESCN1CCN(CC(=O)/C=C/CF)CC1
InChIInChI=1S/C10H17FN2O/c1-12-5-7-13(8-6-12)9-10(14)3-2-4-11/h2-3H,4-9H2,1H3/b3-2+
InChIKeySPCYAKIGBQVELC-NSCUHMNNSA-N
XLogP0.33
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 50.33
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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Related Compounds

4,4-difluoro-1-(4-methylpiperazin-1-yl)but-3-en-2-one
CID 146389433
1-(4-methylpiperazin-1-yl)but-3-en-2-one
CID 162736650
(E)-6-(4-methylpiperazin-1-yl)hex-4-en-3-one
CID 129178376
2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
CID 169258644
2-[4,7-bis(carboxylatomethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium
CID 59824351
1,2-bis(4-methylpiperazin-1-yl)ethanone
CID 160964399
2-[7-(carboxymethyl)-4-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 137448382
2-(4-ethyl-7-methyl-1,4,7-triazonan-1-yl)acetic acid
CID 159982673
N-[(2Z,4E)-4-aminohexa-2,4-dienyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide
CID 155374595
1-(3,5-difluorophenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170861605
methane;nonakis(2-(4-methylpiperazin-1-yl)-1-piperidin-1-ylethanone)
CID 157103397
(3E,5E)-6-[(4-methylpiperazin-1-yl)methyl]octa-3,5,7-trien-2-one
CID 143710844

Frequently Asked Questions

What is the IUPAC name of (E)-5-fluoro-1-(4-methylpiperazin-1-yl)pent-3-en-2-one?
The IUPAC name of (E)-5-fluoro-1-(4-methylpiperazin-1-yl)pent-3-en-2-one (CID 162736798) is (E)-5-fluoro-1-(4-methylpiperazin-1-yl)pent-3-en-2-one.
What is the SMILES notation for (E)-5-fluoro-1-(4-methylpiperazin-1-yl)pent-3-en-2-one?
The canonical SMILES for (E)-5-fluoro-1-(4-methylpiperazin-1-yl)pent-3-en-2-one is CN1CCN(CC(=O)/C=C/CF)CC1.
What is the InChIKey of (E)-5-fluoro-1-(4-methylpiperazin-1-yl)pent-3-en-2-one?
The InChIKey is SPCYAKIGBQVELC-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H17FN2O/c1-12-5-7-13(8-6-12)9-10(14)3-2-4-11/h2-3H,4-9H2,1H3/b3-2+.
What are the key properties of (E)-5-fluoro-1-(4-methylpiperazin-1-yl)pent-3-en-2-one?
(E)-5-fluoro-1-(4-methylpiperazin-1-yl)pent-3-en-2-one has a molecular weight of 200.26 g/mol, XLogP of 0.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-fluoro-1-(4-methylpiperazin-1-yl)pent-3-en-2-one is sourced from PubChem (CID 162736798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).