1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3,3-dimethylbutan-2-one

C17H23FN2O2 — CID 110709736

IUPAC1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CN1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H23FN2O2/c1-17(2,3)15(21)12-19-8-10-20(11-9-19)16(22)13-4-6-14(18)7-5-13/h4-7H,8-12H2,1-3H3
InChIKeyPTQFLLOCCSKFTF-UHFFFAOYSA-N
MW306.38 g/mol
LogP2.20
Rot. Bonds3

About 1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3,3-dimethylbutan-2-one

1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3,3-dimethylbutan-2-one (PubChem CID 110709736) has the molecular formula C17H23FN2O2 and a molecular weight of 306.38 g/mol. Its IUPAC name is 1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3,3-dimethylbutan-2-one
PubChem CID110709736
Molecular FormulaC17H23FN2O2
Molecular Weight306.38 g/mol
Exact Mass306.17
IUPAC Name1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CN1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H23FN2O2/c1-17(2,3)15(21)12-19-8-10-20(11-9-19)16(22)13-4-6-14(18)7-5-13/h4-7H,8-12H2,1-3H3
InChIKeyPTQFLLOCCSKFTF-UHFFFAOYSA-N
XLogP2.20
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 110709754
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 110358942
(4-fluorophenyl)-[4-(2-methylprop-2-enyl)piperazin-1-yl]methanone
CID 47002075
methyl 2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetate
CID 60732940
1-[4-(4-fluorophenyl)piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 4083768
2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824800
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-phenylethanone
CID 110366210
propan-2-yl 2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetate
CID 134001197
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-methoxyphenyl)ethanone
CID 4651067
1-[4-[3-(dimethylamino)benzoyl]piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 110741465
2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetonitrile
CID 28705306
1-[4-(2-methoxybenzoyl)piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 110709738

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3,3-dimethylbutan-2-one (CID 110709736) is 1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)CN1CCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3,3-dimethylbutan-2-one?
The InChIKey is PTQFLLOCCSKFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O2/c1-17(2,3)15(21)12-19-8-10-20(11-9-19)16(22)13-4-6-14(18)7-5-13/h4-7H,8-12H2,1-3H3.
What are the key properties of 1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3,3-dimethylbutan-2-one?
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3,3-dimethylbutan-2-one has a molecular weight of 306.38 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 110709736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).