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

C16H23FN2O — CID 4083768

IUPAC1-[4-(4-fluorophenyl)piperazin-1-yl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C16H23FN2O/c1-16(2,3)15(20)12-18-8-10-19(11-9-18)14-6-4-13(17)5-7-14/h4-7H,8-12H2,1-3H3
InChIKeyDYSLBACBXMNNQU-UHFFFAOYSA-N
MW278.37 g/mol
LogP2.56
Rot. Bonds3

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

1-[4-(4-fluorophenyl)piperazin-1-yl]-3,3-dimethylbutan-2-one (PubChem CID 4083768) has the molecular formula C16H23FN2O and a molecular weight of 278.37 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)piperazin-1-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)piperazin-1-yl]-3,3-dimethylbutan-2-one
PubChem CID4083768
Molecular FormulaC16H23FN2O
Molecular Weight278.37 g/mol
Exact Mass278.18
IUPAC Name1-[4-(4-fluorophenyl)piperazin-1-yl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C16H23FN2O/c1-16(2,3)15(20)12-18-8-10-19(11-9-18)14-6-4-13(17)5-7-14/h4-7H,8-12H2,1-3H3
InChIKeyDYSLBACBXMNNQU-UHFFFAOYSA-N
XLogP2.56
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 110709736
3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 22687094
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,2-dimethylpropanamide
CID 42266574
2-[4-(4-fluorophenyl)piperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 108995416
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 1439429
2-[4-(4-fluorophenyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 861157
1-(4-fluorophenyl)-4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazine
CID 5333510
N-cyclopropyl-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 6465367
N-butyl-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylacetamide
CID 109002192
N-(3,5-dimethylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 6465206
3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pentan-3-ol
CID 115919273
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 4081738

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-3,3-dimethylbutan-2-one (CID 4083768) is 1-[4-(4-fluorophenyl)piperazin-1-yl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[4-(4-fluorophenyl)piperazin-1-yl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[4-(4-fluorophenyl)piperazin-1-yl]-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)CN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-(4-fluorophenyl)piperazin-1-yl]-3,3-dimethylbutan-2-one?
The InChIKey is DYSLBACBXMNNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O/c1-16(2,3)15(20)12-18-8-10-19(11-9-18)14-6-4-13(17)5-7-14/h4-7H,8-12H2,1-3H3.
What are the key properties of 1-[4-(4-fluorophenyl)piperazin-1-yl]-3,3-dimethylbutan-2-one?
1-[4-(4-fluorophenyl)piperazin-1-yl]-3,3-dimethylbutan-2-one has a molecular weight of 278.37 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)piperazin-1-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 4083768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).