3-amino-1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]butan-1-one;hydrochloride

C15H20Cl2FN3O2 — CID 119771313

IUPAC3-amino-1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]butan-1-one;hydrochloride
SMILESCC(N)CC(=O)N1CCN(C(=O)c2ccc(Cl)cc2F)CC1.Cl
InChIInChI=1S/C15H19ClFN3O2.ClH/c1-10(18)8-14(21)19-4-6-20(7-5-19)15(22)12-3-2-11(16)9-13(12)17;/h2-3,9-10H,4-8,18H2,1H3;1H
InChIKeyPHQAIGIXBQZWTA-UHFFFAOYSA-N
MW364.25 g/mol
LogP1.92
Rot. Bonds3

About 3-amino-1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]butan-1-one;hydrochloride

3-amino-1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]butan-1-one;hydrochloride (PubChem CID 119771313) has the molecular formula C15H20Cl2FN3O2 and a molecular weight of 364.25 g/mol. Its IUPAC name is 3-amino-1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name3-amino-1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]butan-1-one;hydrochloride
PubChem CID119771313
Molecular FormulaC15H20Cl2FN3O2
Molecular Weight364.25 g/mol
Exact Mass363.09
IUPAC Name3-amino-1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]butan-1-one;hydrochloride
SMILESCC(N)CC(=O)N1CCN(C(=O)c2ccc(Cl)cc2F)CC1.Cl
InChIInChI=1S/C15H19ClFN3O2.ClH/c1-10(18)8-14(21)19-4-6-20(7-5-19)15(22)12-3-2-11(16)9-13(12)17;/h2-3,9-10H,4-8,18H2,1H3;1H
InChIKeyPHQAIGIXBQZWTA-UHFFFAOYSA-N
XLogP1.92
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.25
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 119316419
3-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119829106
3-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119720809
1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(cyclopropylmethylamino)ethanone
CID 119771300
1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride
CID 119771317
3-amino-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119843729
2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]acetonitrile
CID 62647514
(4-chloro-2-fluorophenyl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 8967500
[4-(1-aminoethyl)piperidin-1-yl]-(5-chloro-2-fluorophenyl)methanone;hydrochloride
CID 119519531
[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 38322173
N-[3-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]prop-2-enamide
CID 166405673
[(3S)-3-aminopyrrolidin-1-yl]-(4-chloro-2-fluorophenyl)methanone;hydrochloride
CID 119934207

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of 3-amino-1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]butan-1-one;hydrochloride (CID 119771313) is 3-amino-1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 3-amino-1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for 3-amino-1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]butan-1-one;hydrochloride is CC(N)CC(=O)N1CCN(C(=O)c2ccc(Cl)cc2F)CC1.Cl.
What is the InChIKey of 3-amino-1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]butan-1-one;hydrochloride?
The InChIKey is PHQAIGIXBQZWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN3O2.ClH/c1-10(18)8-14(21)19-4-6-20(7-5-19)15(22)12-3-2-11(16)9-13(12)17;/h2-3,9-10H,4-8,18H2,1H3;1H.
What are the key properties of 3-amino-1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]butan-1-one;hydrochloride?
3-amino-1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]butan-1-one;hydrochloride has a molecular weight of 364.25 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 119771313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).