1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one

C16H23FN2O — CID 742529

IUPAC1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C16H23FN2O/c1-13(2)10-16(20)19-8-6-18(7-9-19)12-14-4-3-5-15(17)11-14/h3-5,11,13H,6-10,12H2,1-2H3
InChIKeyRMFZNUNUZSQWRX-UHFFFAOYSA-N
MW278.37 g/mol
LogP2.52
Rot. Bonds4

About 1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one

1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 742529) has the molecular formula C16H23FN2O and a molecular weight of 278.37 g/mol. Its IUPAC name is 1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one
PubChem CID742529
Molecular FormulaC16H23FN2O
Molecular Weight278.37 g/mol
Exact Mass278.18
IUPAC Name1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C16H23FN2O/c1-13(2)10-16(20)19-8-6-18(7-9-19)12-14-4-3-5-15(17)11-14/h3-5,11,13H,6-10,12H2,1-2H3
InChIKeyRMFZNUNUZSQWRX-UHFFFAOYSA-N
XLogP2.52
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 4223812
1-(3,4-Difluorobenzoyl)-4-methylpiperazine
CID 550711
AI3-37157
CID 760213
1-(4-Benzhydrylpiperazin-1-yl)ethanone
CID 885644
Acetamide, N,N-bis(phenylmethyl)-
CID 82657
AI3-37156
CID 897567
1-(4-Benzylpiperazin-1-yl)-2,2,2-trifluoroethan-1-one
CID 5216003
1-[(4-Fluorophenyl)methyl]-4-methylpiperazine
CID 765182
1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydro-1H-pyrrol-1-yl]-2,2-dimethylpropan-1-one
CID 24901489
Ksp-IA
CID 24901494
1-(4-Ethylpiperazin-1-yl)-2-phenylethanone
CID 3328378
N-[(4-fluorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 164851900

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one (CID 742529) is 1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCN(Cc2cccc(F)c2)CC1.
What is the InChIKey of 1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is RMFZNUNUZSQWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O/c1-13(2)10-16(20)19-8-6-18(7-9-19)12-14-4-3-5-15(17)11-14/h3-5,11,13H,6-10,12H2,1-2H3.
What are the key properties of 1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one?
1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 278.37 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 742529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).