1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one

C20H22ClFN2O — CID 2970236

IUPAC1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C20H22ClFN2O/c21-19-14-18(22)8-7-17(19)15-23-10-12-24(13-11-23)20(25)9-6-16-4-2-1-3-5-16/h1-5,7-8,14H,6,9-13,15H2
InChIKeyJUUBCMDLGDCHTM-UHFFFAOYSA-N
MW360.86 g/mol
LogP3.76
Rot. Bonds5

About 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one

1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one (PubChem CID 2970236) has the molecular formula C20H22ClFN2O and a molecular weight of 360.86 g/mol. Its IUPAC name is 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one
PubChem CID2970236
Molecular FormulaC20H22ClFN2O
Molecular Weight360.86 g/mol
Exact Mass360.14
IUPAC Name1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C20H22ClFN2O/c21-19-14-18(22)8-7-17(19)15-23-10-12-24(13-11-23)20(25)9-6-16-4-2-1-3-5-16/h1-5,7-8,14H,6,9-13,15H2
InChIKeyJUUBCMDLGDCHTM-UHFFFAOYSA-N
XLogP3.76
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.86
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Benzyl-4-(3-chlorobenzoyl)piperazine
CID 720140
F16357
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1-(3-Chlorobenzoyl)-4-(2-fluorobenzoyl)piperazine
CID 660542
1-[4-[(3-Chlorophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one
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1-[4-(2-Chloro-benzyl)-piperazin-1-yl]-3-methyl-butan-1-one
CID 773315
2-chloro-N-(2,6-dioxo-1-piperidinyl)-N-(2-fluorobenzyl)benzamide
CID 2981754
N-(1-benzylpiperidin-4-yl)-2-(2-chloro-6-fluorophenyl)acetamide
CID 17173959
(4-Benzylpiperidin-1-yl)(2-chlorophenyl)methanone
CID 667590
2-(3-Chloro-phenyl)-N-[1-(4-fluoro-benzyl)-piperidin-4-yl]-acetamide
CID 9841846
1-[4-[(2-Chlorophenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 10005964
1-[4-[(2,6-Dichlorophenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 10008102

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one (CID 2970236) is 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one is O=C(CCc1ccccc1)N1CCN(Cc2ccc(F)cc2Cl)CC1.
What is the InChIKey of 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one?
The InChIKey is JUUBCMDLGDCHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O/c21-19-14-18(22)8-7-17(19)15-23-10-12-24(13-11-23)20(25)9-6-16-4-2-1-3-5-16/h1-5,7-8,14H,6,9-13,15H2.
What are the key properties of 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one?
1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one has a molecular weight of 360.86 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 2970236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).