1-(2-fluorophenyl)-3-(3,4,5-trimethylpiperazin-1-yl)propan-2-one

C16H23FN2O — CID 114538567

IUPAC1-(2-fluorophenyl)-3-(3,4,5-trimethylpiperazin-1-yl)propan-2-one
SMILESCC1CN(CC(=O)Cc2ccccc2F)CC(C)N1C
InChIInChI=1S/C16H23FN2O/c1-12-9-19(10-13(2)18(12)3)11-15(20)8-14-6-4-5-7-16(14)17/h4-7,12-13H,8-11H2,1-3H3
InChIKeyBLLWJQFUPHXACL-UHFFFAOYSA-N
MW278.37 g/mol
LogP1.96
Rot. Bonds4

About 1-(2-fluorophenyl)-3-(3,4,5-trimethylpiperazin-1-yl)propan-2-one

1-(2-fluorophenyl)-3-(3,4,5-trimethylpiperazin-1-yl)propan-2-one (PubChem CID 114538567) has the molecular formula C16H23FN2O and a molecular weight of 278.37 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-(3,4,5-trimethylpiperazin-1-yl)propan-2-one.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-(3,4,5-trimethylpiperazin-1-yl)propan-2-one
PubChem CID114538567
Molecular FormulaC16H23FN2O
Molecular Weight278.37 g/mol
Exact Mass278.18
IUPAC Name1-(2-fluorophenyl)-3-(3,4,5-trimethylpiperazin-1-yl)propan-2-one
SMILESCC1CN(CC(=O)Cc2ccccc2F)CC(C)N1C
InChIInChI=1S/C16H23FN2O/c1-12-9-19(10-13(2)18(12)3)11-15(20)8-14-6-4-5-7-16(14)17/h4-7,12-13H,8-11H2,1-3H3
InChIKeyBLLWJQFUPHXACL-UHFFFAOYSA-N
XLogP1.96
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-fluorophenyl)-1-(3,4,5-trimethylpiperazin-1-yl)ethanone
CID 110662366
1-(2-fluorophenyl)-3-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]propan-2-one
CID 102933552
1-(2-fluorophenyl)-3-[4-(1-hydroxyethyl)piperidin-1-yl]propan-2-one
CID 106836569
1-(2-fluorophenyl)-3-(2,2,6,6-tetramethylmorpholin-4-yl)propan-2-one
CID 102744775
1-(2-fluorophenyl)-3-(3-methylmorpholin-4-yl)propan-2-one
CID 43796410
1-[3-(2-fluorophenyl)-2-oxopropyl]-N-methylpiperidine-3-carboxamide
CID 103196911
2-[3-(2-fluorophenyl)-2-oxopropyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82857136
1-(2,4-dimethylpiperazin-1-yl)-2-(2-fluorophenyl)ethanone
CID 110707809
1-ethyl-4-[3-(2-fluorophenyl)-2-oxopropyl]piperazine-2,3-dione
CID 62016943
1-(2-fluorophenyl)-3-(3-methoxy-3-methylpiperidin-1-yl)propan-2-one
CID 107393650
2-(2-fluorophenyl)-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]ethanone
CID 38169510
3-[3-(2-fluorophenyl)-2-oxopropyl]-1-methylpyrimidine-2,4-dione
CID 63801201

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-(3,4,5-trimethylpiperazin-1-yl)propan-2-one?
The IUPAC name of 1-(2-fluorophenyl)-3-(3,4,5-trimethylpiperazin-1-yl)propan-2-one (CID 114538567) is 1-(2-fluorophenyl)-3-(3,4,5-trimethylpiperazin-1-yl)propan-2-one.
What is the SMILES notation for 1-(2-fluorophenyl)-3-(3,4,5-trimethylpiperazin-1-yl)propan-2-one?
The canonical SMILES for 1-(2-fluorophenyl)-3-(3,4,5-trimethylpiperazin-1-yl)propan-2-one is CC1CN(CC(=O)Cc2ccccc2F)CC(C)N1C.
What is the InChIKey of 1-(2-fluorophenyl)-3-(3,4,5-trimethylpiperazin-1-yl)propan-2-one?
The InChIKey is BLLWJQFUPHXACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O/c1-12-9-19(10-13(2)18(12)3)11-15(20)8-14-6-4-5-7-16(14)17/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of 1-(2-fluorophenyl)-3-(3,4,5-trimethylpiperazin-1-yl)propan-2-one?
1-(2-fluorophenyl)-3-(3,4,5-trimethylpiperazin-1-yl)propan-2-one has a molecular weight of 278.37 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-(3,4,5-trimethylpiperazin-1-yl)propan-2-one is sourced from PubChem (CID 114538567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).