1-(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)butan-1-one;dihydrochloride

C20H25Cl2FN2O — CID 2917108

IUPAC1-(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)butan-1-one;dihydrochloride
SMILESCl.Cl.O=C(CCCN1CCN(c2ccccc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C20H23FN2O.2ClH/c21-18-10-8-17(9-11-18)20(24)7-4-12-22-13-15-23(16-14-22)19-5-2-1-3-6-19;;/h1-3,5-6,8-11H,4,7,12-16H2;2*1H
InChIKeySTQSFWXNIIFFKN-UHFFFAOYSA-N
MW399.34 g/mol
LogP4.45
Rot. Bonds6

About 1-(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)butan-1-one;dihydrochloride

1-(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)butan-1-one;dihydrochloride (PubChem CID 2917108) has the molecular formula C20H25Cl2FN2O and a molecular weight of 399.34 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)butan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)butan-1-one;dihydrochloride
PubChem CID2917108
Molecular FormulaC20H25Cl2FN2O
Molecular Weight399.34 g/mol
Exact Mass398.13
IUPAC Name1-(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)butan-1-one;dihydrochloride
SMILESCl.Cl.O=C(CCCN1CCN(c2ccccc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C20H23FN2O.2ClH/c21-18-10-8-17(9-11-18)20(24)7-4-12-22-13-15-23(16-14-22)19-5-2-1-3-6-19;;/h1-3,5-6,8-11H,4,7,12-16H2;2*1H
InChIKeySTQSFWXNIIFFKN-UHFFFAOYSA-N
XLogP4.45
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)butan-1-one;dihydrochloride?
The IUPAC name of 1-(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)butan-1-one;dihydrochloride (CID 2917108) is 1-(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)butan-1-one;dihydrochloride.
What is the SMILES notation for 1-(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)butan-1-one;dihydrochloride?
The canonical SMILES for 1-(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)butan-1-one;dihydrochloride is Cl.Cl.O=C(CCCN1CCN(c2ccccc2)CC1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)butan-1-one;dihydrochloride?
The InChIKey is STQSFWXNIIFFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O.2ClH/c21-18-10-8-17(9-11-18)20(24)7-4-12-22-13-15-23(16-14-22)19-5-2-1-3-6-19;;/h1-3,5-6,8-11H,4,7,12-16H2;2*1H.
What are the key properties of 1-(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)butan-1-one;dihydrochloride?
1-(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)butan-1-one;dihydrochloride has a molecular weight of 399.34 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)butan-1-one;dihydrochloride is sourced from PubChem (CID 2917108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).