1-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone

C22H27FN2O — CID 113076496

IUPAC1-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
SMILESCC(C)(C)c1ccccc1N1CCN(C(=O)Cc2ccccc2F)CC1
InChIInChI=1S/C22H27FN2O/c1-22(2,3)18-9-5-7-11-20(18)24-12-14-25(15-13-24)21(26)16-17-8-4-6-10-19(17)23/h4-11H,12-16H2,1-3H3
InChIKeyFEMRUEDDGAEOKR-UHFFFAOYSA-N
MW354.47 g/mol
LogP4.01
Rot. Bonds3

About 1-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone

1-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone (PubChem CID 113076496) has the molecular formula C22H27FN2O and a molecular weight of 354.47 g/mol. Its IUPAC name is 1-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
PubChem CID113076496
Molecular FormulaC22H27FN2O
Molecular Weight354.47 g/mol
Exact Mass354.21
IUPAC Name1-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
SMILESCC(C)(C)c1ccccc1N1CCN(C(=O)Cc2ccccc2F)CC1
InChIInChI=1S/C22H27FN2O/c1-22(2,3)18-9-5-7-11-20(18)24-12-14-25(15-13-24)21(26)16-17-8-4-6-10-19(17)23/h4-11H,12-16H2,1-3H3
InChIKeyFEMRUEDDGAEOKR-UHFFFAOYSA-N
XLogP4.01
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile
CID 113080843
1-[4-(2-tert-butylphenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 91049311
1-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 113079899
[4-(2-tert-butylphenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 66792715
1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 56820365
N-tert-butyl-4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-1-carboxamide
CID 110811839
1-[4-(4-bromo-2-methylphenyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 113079541
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-naphthalen-1-ylethanone
CID 20969017
1-[4-(3,5-dimethylphenyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 113075631
N-(2-tert-butylphenyl)-1-[2-(2-fluorophenyl)acetyl]piperidine-4-carboxamide
CID 113006955
2-(4-chloro-2-fluorophenyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 100751498
methyl 4-(2-tert-butylphenyl)piperazine-1-carboxylate
CID 113076502

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone?
The IUPAC name of 1-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone (CID 113076496) is 1-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone.
What is the SMILES notation for 1-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone?
The canonical SMILES for 1-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone is CC(C)(C)c1ccccc1N1CCN(C(=O)Cc2ccccc2F)CC1.
What is the InChIKey of 1-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone?
The InChIKey is FEMRUEDDGAEOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O/c1-22(2,3)18-9-5-7-11-20(18)24-12-14-25(15-13-24)21(26)16-17-8-4-6-10-19(17)23/h4-11H,12-16H2,1-3H3.
What are the key properties of 1-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone?
1-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone has a molecular weight of 354.47 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone is sourced from PubChem (CID 113076496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).