1-(2,4-difluorophenyl)-4-(3-methylpiperazin-1-yl)butane-1,4-dione;hydrochloride

C15H19ClF2N2O2 — CID 119580039

IUPAC1-(2,4-difluorophenyl)-4-(3-methylpiperazin-1-yl)butane-1,4-dione;hydrochloride
SMILESCC1CN(C(=O)CCC(=O)c2ccc(F)cc2F)CCN1.Cl
InChIInChI=1S/C15H18F2N2O2.ClH/c1-10-9-19(7-6-18-10)15(21)5-4-14(20)12-3-2-11(16)8-13(12)17;/h2-3,8,10,18H,4-7,9H2,1H3;1H
InChIKeyRKZOIWZZMWWTKO-UHFFFAOYSA-N
MW332.78 g/mol
LogP2.17
Rot. Bonds4

About 1-(2,4-difluorophenyl)-4-(3-methylpiperazin-1-yl)butane-1,4-dione;hydrochloride

1-(2,4-difluorophenyl)-4-(3-methylpiperazin-1-yl)butane-1,4-dione;hydrochloride (PubChem CID 119580039) has the molecular formula C15H19ClF2N2O2 and a molecular weight of 332.78 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-4-(3-methylpiperazin-1-yl)butane-1,4-dione;hydrochloride.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-4-(3-methylpiperazin-1-yl)butane-1,4-dione;hydrochloride
PubChem CID119580039
Molecular FormulaC15H19ClF2N2O2
Molecular Weight332.78 g/mol
Exact Mass332.11
IUPAC Name1-(2,4-difluorophenyl)-4-(3-methylpiperazin-1-yl)butane-1,4-dione;hydrochloride
SMILESCC1CN(C(=O)CCC(=O)c2ccc(F)cc2F)CCN1.Cl
InChIInChI=1S/C15H18F2N2O2.ClH/c1-10-9-19(7-6-18-10)15(21)5-4-14(20)12-3-2-11(16)8-13(12)17;/h2-3,8,10,18H,4-7,9H2,1H3;1H
InChIKeyRKZOIWZZMWWTKO-UHFFFAOYSA-N
XLogP2.17
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.78
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,4-diazepan-1-yl)-4-(2,4-difluorophenyl)butane-1,4-dione;hydrochloride
CID 119417912
3-(2,4-difluorophenyl)-1-(3-methylpiperazin-1-yl)but-2-en-1-one
CID 126794407
2-(2,4-difluorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 124694108
2-(2-bromo-4-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 170456788
(2-chloro-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81428671
(5-fluoro-2-methylphenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119579929
4-fluoro-N-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]benzenesulfonamide;hydrochloride
CID 119576233
2-(3,5-difluorophenyl)-1-[(3S)-3-methylpiperazin-1-yl]ethanone;hydrochloride
CID 176516377
3-amino-1-[(3R)-3-methylpiperazin-1-yl]propan-1-one;hydrochloride
CID 130616004
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione;hydrochloride
CID 120808492
2-(3,4-difluorophenyl)sulfanyl-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119579461
[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-[(3R)-3-methylpiperazin-1-yl]methanone
CID 124694982

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-4-(3-methylpiperazin-1-yl)butane-1,4-dione;hydrochloride?
The IUPAC name of 1-(2,4-difluorophenyl)-4-(3-methylpiperazin-1-yl)butane-1,4-dione;hydrochloride (CID 119580039) is 1-(2,4-difluorophenyl)-4-(3-methylpiperazin-1-yl)butane-1,4-dione;hydrochloride.
What is the SMILES notation for 1-(2,4-difluorophenyl)-4-(3-methylpiperazin-1-yl)butane-1,4-dione;hydrochloride?
The canonical SMILES for 1-(2,4-difluorophenyl)-4-(3-methylpiperazin-1-yl)butane-1,4-dione;hydrochloride is CC1CN(C(=O)CCC(=O)c2ccc(F)cc2F)CCN1.Cl.
What is the InChIKey of 1-(2,4-difluorophenyl)-4-(3-methylpiperazin-1-yl)butane-1,4-dione;hydrochloride?
The InChIKey is RKZOIWZZMWWTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O2.ClH/c1-10-9-19(7-6-18-10)15(21)5-4-14(20)12-3-2-11(16)8-13(12)17;/h2-3,8,10,18H,4-7,9H2,1H3;1H.
What are the key properties of 1-(2,4-difluorophenyl)-4-(3-methylpiperazin-1-yl)butane-1,4-dione;hydrochloride?
1-(2,4-difluorophenyl)-4-(3-methylpiperazin-1-yl)butane-1,4-dione;hydrochloride has a molecular weight of 332.78 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-4-(3-methylpiperazin-1-yl)butane-1,4-dione;hydrochloride is sourced from PubChem (CID 119580039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).