1-(4-fluorophenyl)-4-(4-methylpiperazine-1,4-diium-1-yl)butan-1-one dichloride

C15H23Cl2FN2O — CID 44659495

IUPAC1-(4-fluorophenyl)-4-(4-methylpiperazine-1,4-diium-1-yl)butan-1-one dichloride
SMILESC[NH+]1CC[NH+](CCCC(=O)c2ccc(F)cc2)CC1.[Cl-].[Cl-]
InChIInChI=1S/C15H21FN2O.2ClH/c1-17-9-11-18(12-10-17)8-2-3-15(19)13-4-6-14(16)7-5-13;;/h4-7H,2-3,8-12H2,1H3;2*1H
InChIKeySPEZIFNNNLGZNA-UHFFFAOYSA-N
MW337.27 g/mol
LogP-6.79
Rot. Bonds5

About 1-(4-fluorophenyl)-4-(4-methylpiperazine-1,4-diium-1-yl)butan-1-one dichloride

1-(4-fluorophenyl)-4-(4-methylpiperazine-1,4-diium-1-yl)butan-1-one dichloride (PubChem CID 44659495) has the molecular formula C15H23Cl2FN2O and a molecular weight of 337.27 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-(4-methylpiperazine-1,4-diium-1-yl)butan-1-one dichloride.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-(4-methylpiperazine-1,4-diium-1-yl)butan-1-one dichloride
PubChem CID44659495
Molecular FormulaC15H23Cl2FN2O
Molecular Weight337.27 g/mol
Exact Mass336.12
IUPAC Name1-(4-fluorophenyl)-4-(4-methylpiperazine-1,4-diium-1-yl)butan-1-one dichloride
SMILESC[NH+]1CC[NH+](CCCC(=O)c2ccc(F)cc2)CC1.[Cl-].[Cl-]
InChIInChI=1S/C15H21FN2O.2ClH/c1-17-9-11-18(12-10-17)8-2-3-15(19)13-4-6-14(16)7-5-13;;/h4-7H,2-3,8-12H2,1H3;2*1H
InChIKeySPEZIFNNNLGZNA-UHFFFAOYSA-N
XLogP-6.79
TPSA25.95 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 5-6.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-fluorophenyl)-4-piperidin-1-ium-1-ylbutan-1-one chloride
CID 14640
1-(4-fluorophenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride
CID 46743523
1,9-bis(4-fluorophenyl)nonane-1,9-dione
CID 68637188
tetrakis(4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one);oxalate;tetrahydrate
CID 139147434
1-(4-fluorophenyl)-5-hydroxypentan-1-one
CID 58518916
bis(acetonitrile);tetrakis(4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one);oxalate
CID 139147435
4-tert-butylsulfanyl-1-(4-fluorophenyl)butan-1-one
CID 43218954
4-[ethyl(propyl)amino]-1-(4-fluorophenyl)butan-1-one
CID 43792937
(2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-morpholin-4-ium-4-ylbutan-1-one
CID 6987254
3-cyclopropyl-1-(4-fluorophenyl)propan-1-one
CID 18507946
4-ethylsulfanyl-1-(4-fluorophenyl)butan-1-one
CID 43793961
1-(4-fluorophenyl)-4-[methyl(2-methylpropyl)amino]butan-1-one
CID 43792985

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-(4-methylpiperazine-1,4-diium-1-yl)butan-1-one dichloride?
The IUPAC name of 1-(4-fluorophenyl)-4-(4-methylpiperazine-1,4-diium-1-yl)butan-1-one dichloride (CID 44659495) is 1-(4-fluorophenyl)-4-(4-methylpiperazine-1,4-diium-1-yl)butan-1-one dichloride.
What is the SMILES notation for 1-(4-fluorophenyl)-4-(4-methylpiperazine-1,4-diium-1-yl)butan-1-one dichloride?
The canonical SMILES for 1-(4-fluorophenyl)-4-(4-methylpiperazine-1,4-diium-1-yl)butan-1-one dichloride is C[NH+]1CC[NH+](CCCC(=O)c2ccc(F)cc2)CC1.[Cl-].[Cl-].
What is the InChIKey of 1-(4-fluorophenyl)-4-(4-methylpiperazine-1,4-diium-1-yl)butan-1-one dichloride?
The InChIKey is SPEZIFNNNLGZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O.2ClH/c1-17-9-11-18(12-10-17)8-2-3-15(19)13-4-6-14(16)7-5-13;;/h4-7H,2-3,8-12H2,1H3;2*1H.
What are the key properties of 1-(4-fluorophenyl)-4-(4-methylpiperazine-1,4-diium-1-yl)butan-1-one dichloride?
1-(4-fluorophenyl)-4-(4-methylpiperazine-1,4-diium-1-yl)butan-1-one dichloride has a molecular weight of 337.27 g/mol, XLogP of -6.79, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-(4-methylpiperazine-1,4-diium-1-yl)butan-1-one dichloride is sourced from PubChem (CID 44659495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).