1-[(2-chloro-6-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine

C20H22ClFN2 — CID 783743

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESFc1cccc(Cl)c1CN1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C20H22ClFN2/c21-19-9-4-10-20(22)18(19)16-24-14-12-23(13-15-24)11-5-8-17-6-2-1-3-7-17/h1-10H,11-16H2/b8-5+
InChIKeyJJCWWRQWYGCWAZ-VMPITWQZSA-N
MW344.86 g/mol
LogP4.31
Rot. Bonds5

About 1-[(2-chloro-6-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine

1-[(2-chloro-6-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (PubChem CID 783743) has the molecular formula C20H22ClFN2 and a molecular weight of 344.86 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
PubChem CID783743
Molecular FormulaC20H22ClFN2
Molecular Weight344.86 g/mol
Exact Mass344.15
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESFc1cccc(Cl)c1CN1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C20H22ClFN2/c21-19-9-4-10-20(22)18(19)16-24-14-12-23(13-15-24)11-5-8-17-6-2-1-3-7-17/h1-10H,11-16H2/b8-5+
InChIKeyJJCWWRQWYGCWAZ-VMPITWQZSA-N
XLogP4.31
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.86
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Chlorcyclizine
CID 2710
Chlorcyclizine Hydrochloride
CID 62413
1,4-Dibenzylpiperazine
CID 200601
Clocinizine
CID 5375618
F16357
CID 19323337
1-(2-(2-Chlorophenyl)-1-phenylethyl)piperazine
CID 44414719
1-Benzyl-4-(3,4-dichlorobenzyl)piperazine
CID 764022
1-(2-Chloro-6-fluoro-benzyl)-4-methyl-piperazine
CID 677773
Chlorcyclizine, (R)-
CID 688438
1,4-Dibenzylpiperazine dihydrochloride
CID 200600
1-((2-Chlorophenyl)methyl)piperazine
CID 580769
1-Benzyl-4-(3-chlorobenzyl)piperazine
CID 765219

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (CID 783743) is 1-[(2-chloro-6-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is Fc1cccc(Cl)c1CN1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The InChIKey is JJCWWRQWYGCWAZ-VMPITWQZSA-N. The full InChI is InChI=1S/C20H22ClFN2/c21-19-9-4-10-20(22)18(19)16-24-14-12-23(13-15-24)11-5-8-17-6-2-1-3-7-17/h1-10H,11-16H2/b8-5+.
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
1-[(2-chloro-6-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine has a molecular weight of 344.86 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is sourced from PubChem (CID 783743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).