1-[4-(3-fluoropropyl)piperazin-1-yl]-2-methylbutan-1-one

C12H23FN2O — CID 176934505

IUPAC1-[4-(3-fluoropropyl)piperazin-1-yl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)N1CCN(CCCF)CC1
InChIInChI=1S/C12H23FN2O/c1-3-11(2)12(16)15-9-7-14(8-10-15)6-4-5-13/h11H,3-10H2,1-2H3
InChIKeyPZEWPXMHDDLMJX-UHFFFAOYSA-N
MW230.33 g/mol
LogP1.54
Rot. Bonds5

About 1-[4-(3-fluoropropyl)piperazin-1-yl]-2-methylbutan-1-one

1-[4-(3-fluoropropyl)piperazin-1-yl]-2-methylbutan-1-one (PubChem CID 176934505) has the molecular formula C12H23FN2O and a molecular weight of 230.33 g/mol. Its IUPAC name is 1-[4-(3-fluoropropyl)piperazin-1-yl]-2-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-(3-fluoropropyl)piperazin-1-yl]-2-methylbutan-1-one
PubChem CID176934505
Molecular FormulaC12H23FN2O
Molecular Weight230.33 g/mol
Exact Mass230.18
IUPAC Name1-[4-(3-fluoropropyl)piperazin-1-yl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)N1CCN(CCCF)CC1
InChIInChI=1S/C12H23FN2O/c1-3-11(2)12(16)15-9-7-14(8-10-15)6-4-5-13/h11H,3-10H2,1-2H3
InChIKeyPZEWPXMHDDLMJX-UHFFFAOYSA-N
XLogP1.54
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Piperazine, 1,4-dibutyryl-
CID 205276
Piperazine, 1,4-diisobutyryl-
CID 205897
2,5-Dimethyl-1,4-bis(3-methylbutanoyl)piperazine
CID 2931940
2,2,3,3,4,4,4-Heptafluoro-1-(4-methylpiperazin-1-yl)butan-1-one
CID 550259
Piperazine, 1,4-diisovaleryl-
CID 205898
Cyclopropyl(4-ethylpiperazin-1-yl)methanone
CID 5151632
2,2-Dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one
CID 45505225
US10214537, Example 167
CID 20596512
Ethanone, 1-[4-(2-fluoropropyl)-1-piperazinyl]-
CID 45119588
Piperazine, 1-methyl-4-(1-oxobutyl)-
CID 4063621
1-(3-Methylbutanoyl)piperazine
CID 3862879
3,3-Dimethyl-1-(4-methylpiperazin-1-yl)butan-1-one
CID 4634576

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-fluoropropyl)piperazin-1-yl]-2-methylbutan-1-one?
The IUPAC name of 1-[4-(3-fluoropropyl)piperazin-1-yl]-2-methylbutan-1-one (CID 176934505) is 1-[4-(3-fluoropropyl)piperazin-1-yl]-2-methylbutan-1-one.
What is the SMILES notation for 1-[4-(3-fluoropropyl)piperazin-1-yl]-2-methylbutan-1-one?
The canonical SMILES for 1-[4-(3-fluoropropyl)piperazin-1-yl]-2-methylbutan-1-one is CCC(C)C(=O)N1CCN(CCCF)CC1.
What is the InChIKey of 1-[4-(3-fluoropropyl)piperazin-1-yl]-2-methylbutan-1-one?
The InChIKey is PZEWPXMHDDLMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23FN2O/c1-3-11(2)12(16)15-9-7-14(8-10-15)6-4-5-13/h11H,3-10H2,1-2H3.
What are the key properties of 1-[4-(3-fluoropropyl)piperazin-1-yl]-2-methylbutan-1-one?
1-[4-(3-fluoropropyl)piperazin-1-yl]-2-methylbutan-1-one has a molecular weight of 230.33 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-fluoropropyl)piperazin-1-yl]-2-methylbutan-1-one is sourced from PubChem (CID 176934505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).