3-(4-chloro-3-fluorophenyl)-4-(4-methylpiperazin-1-yl)butan-2-one

C15H20ClFN2O — CID 77228787

IUPAC3-(4-chloro-3-fluorophenyl)-4-(4-methylpiperazin-1-yl)butan-2-one
SMILESCC(=O)C(CN1CCN(C)CC1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H20ClFN2O/c1-11(20)13(10-19-7-5-18(2)6-8-19)12-3-4-14(16)15(17)9-12/h3-4,9,13H,5-8,10H2,1-2H3
InChIKeyFCKGINDLLONUBJ-UHFFFAOYSA-N
MW298.79 g/mol
LogP2.40
Rot. Bonds4

About 3-(4-chloro-3-fluorophenyl)-4-(4-methylpiperazin-1-yl)butan-2-one

3-(4-chloro-3-fluorophenyl)-4-(4-methylpiperazin-1-yl)butan-2-one (PubChem CID 77228787) has the molecular formula C15H20ClFN2O and a molecular weight of 298.79 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-4-(4-methylpiperazin-1-yl)butan-2-one.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-4-(4-methylpiperazin-1-yl)butan-2-one
PubChem CID77228787
Molecular FormulaC15H20ClFN2O
Molecular Weight298.79 g/mol
Exact Mass298.12
IUPAC Name3-(4-chloro-3-fluorophenyl)-4-(4-methylpiperazin-1-yl)butan-2-one
SMILESCC(=O)C(CN1CCN(C)CC1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H20ClFN2O/c1-11(20)13(10-19-7-5-18(2)6-8-19)12-3-4-14(16)15(17)9-12/h3-4,9,13H,5-8,10H2,1-2H3
InChIKeyFCKGINDLLONUBJ-UHFFFAOYSA-N
XLogP2.40
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.79
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-chloro-3-fluorophenyl)-3-(4-methylpiperazin-1-yl)propanamide
CID 67518904
3-(4-chloro-3-fluorophenyl)-4-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]butan-2-one;ethane
CID 143607281
1-[(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-3-methylidenepentyl]-4-propan-2-ylpiperazine
CID 66767092
(3S)-3-(4-chlorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]butan-2-one
CID 66767699
5-amino-3-(4-chloro-3-fluorophenyl)hexan-2-one
CID 143606857
(3S)-3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)butan-2-one
CID 71123868
(2R)-2-(4-chloro-3-fluorophenyl)-3-(4-hydroxypiperidin-1-yl)propanamide
CID 67518942
4-(1-aminocyclopropyl)-3-(4-chloro-3-fluorophenyl)butan-2-one;ethane
CID 143606824
3-(4-chloro-3-fluorophenyl)-4-(propan-2-ylamino)butan-2-one
CID 66767599
3-(4-chlorophenyl)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-one
CID 77427140
3-(4-chlorophenyl)-4-(4,4-difluoropiperidin-1-yl)butan-2-one;ethane
CID 143606919
2-(3-chlorophenyl)-3-(4-methylpiperazin-1-yl)propanoic acid
CID 117243308

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-4-(4-methylpiperazin-1-yl)butan-2-one?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-4-(4-methylpiperazin-1-yl)butan-2-one (CID 77228787) is 3-(4-chloro-3-fluorophenyl)-4-(4-methylpiperazin-1-yl)butan-2-one.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-4-(4-methylpiperazin-1-yl)butan-2-one?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-4-(4-methylpiperazin-1-yl)butan-2-one is CC(=O)C(CN1CCN(C)CC1)c1ccc(Cl)c(F)c1.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-4-(4-methylpiperazin-1-yl)butan-2-one?
The InChIKey is FCKGINDLLONUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2O/c1-11(20)13(10-19-7-5-18(2)6-8-19)12-3-4-14(16)15(17)9-12/h3-4,9,13H,5-8,10H2,1-2H3.
What are the key properties of 3-(4-chloro-3-fluorophenyl)-4-(4-methylpiperazin-1-yl)butan-2-one?
3-(4-chloro-3-fluorophenyl)-4-(4-methylpiperazin-1-yl)butan-2-one has a molecular weight of 298.79 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)-4-(4-methylpiperazin-1-yl)butan-2-one is sourced from PubChem (CID 77228787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).