1-benzyl-4-[3-(2-chloro-4-fluorophenoxy)-3-(4-chlorophenyl)propyl]piperazine

C26H27Cl2FN2O — CID 42867881

IUPAC1-benzyl-4-[3-(2-chloro-4-fluorophenoxy)-3-(4-chlorophenyl)propyl]piperazine
SMILESFc1ccc(OC(CCN2CCN(Cc3ccccc3)CC2)c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C26H27Cl2FN2O/c27-22-8-6-21(7-9-22)25(32-26-11-10-23(29)18-24(26)28)12-13-30-14-16-31(17-15-30)19-20-4-2-1-3-5-20/h1-11,18,25H,12-17,19H2
InChIKeyJCOJDUDEFOFHDT-UHFFFAOYSA-N
MW473.42 g/mol
LogP6.46
Rot. Bonds8

About 1-benzyl-4-[3-(2-chloro-4-fluorophenoxy)-3-(4-chlorophenyl)propyl]piperazine

1-benzyl-4-[3-(2-chloro-4-fluorophenoxy)-3-(4-chlorophenyl)propyl]piperazine (PubChem CID 42867881) has the molecular formula C26H27Cl2FN2O and a molecular weight of 473.42 g/mol. Its IUPAC name is 1-benzyl-4-[3-(2-chloro-4-fluorophenoxy)-3-(4-chlorophenyl)propyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[3-(2-chloro-4-fluorophenoxy)-3-(4-chlorophenyl)propyl]piperazine
PubChem CID42867881
Molecular FormulaC26H27Cl2FN2O
Molecular Weight473.42 g/mol
Exact Mass472.15
IUPAC Name1-benzyl-4-[3-(2-chloro-4-fluorophenoxy)-3-(4-chlorophenyl)propyl]piperazine
SMILESFc1ccc(OC(CCN2CCN(Cc3ccccc3)CC2)c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C26H27Cl2FN2O/c27-22-8-6-21(7-9-22)25(32-26-11-10-23(29)18-24(26)28)12-13-30-14-16-31(17-15-30)19-20-4-2-1-3-5-20/h1-11,18,25H,12-17,19H2
InChIKeyJCOJDUDEFOFHDT-UHFFFAOYSA-N
XLogP6.46
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.42
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-4-[3-(2-chlorophenyl)-3-(2,4-difluorophenoxy)propyl]piperazine
CID 42867725
4-[3-(2-chloro-4-fluorophenoxy)-3-(4-fluorophenyl)propyl]morpholine
CID 42867771
4-[3-(4-chlorophenyl)-3-(4-fluoro-2-methylphenoxy)propyl]morpholine
CID 42867876
1-benzyl-4-[3-(2-methoxyphenoxy)-3-phenylpropyl]piperazine;hydron;dichloride
CID 50987098
1-benzyl-4-[3-(2-fluoro-5-methylphenoxy)-3-(2-methoxyphenyl)propyl]piperazine
CID 42867858
1-benzyl-4-[3-(2-chlorophenyl)-3-(4-fluoro-3-methylphenoxy)propyl]piperazine
CID 42869875
1-benzyl-4-[3-(5-chlorothiophen-2-yl)-3-(2-fluoro-5-methylphenoxy)propyl]piperazine
CID 42867903
1-benzyl-4-[3-(3-chlorophenyl)-3-(2-methoxy-4-methylphenoxy)propyl]piperazine
CID 46068930
3-(4-benzylpiperazin-1-yl)-1-(4-chlorophenyl)propan-1-amine
CID 113229549
1-[(3S)-3-(2-fluoro-5-methylphenoxy)-3-(4-fluorophenyl)propyl]-4-(2-methylphenyl)piperazine
CID 92998363
1-benzyl-4-[3-(4-chlorophenyl)-3-phenylpropyl]piperazine;bis((Z)-but-2-enedioic acid)
CID 6436573
1-benzyl-4-[(3R)-3-(3-chlorophenyl)-3-(4-methoxyphenoxy)propyl]piperazine
CID 92998656

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[3-(2-chloro-4-fluorophenoxy)-3-(4-chlorophenyl)propyl]piperazine?
The IUPAC name of 1-benzyl-4-[3-(2-chloro-4-fluorophenoxy)-3-(4-chlorophenyl)propyl]piperazine (CID 42867881) is 1-benzyl-4-[3-(2-chloro-4-fluorophenoxy)-3-(4-chlorophenyl)propyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[3-(2-chloro-4-fluorophenoxy)-3-(4-chlorophenyl)propyl]piperazine?
The canonical SMILES for 1-benzyl-4-[3-(2-chloro-4-fluorophenoxy)-3-(4-chlorophenyl)propyl]piperazine is Fc1ccc(OC(CCN2CCN(Cc3ccccc3)CC2)c2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of 1-benzyl-4-[3-(2-chloro-4-fluorophenoxy)-3-(4-chlorophenyl)propyl]piperazine?
The InChIKey is JCOJDUDEFOFHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2FN2O/c27-22-8-6-21(7-9-22)25(32-26-11-10-23(29)18-24(26)28)12-13-30-14-16-31(17-15-30)19-20-4-2-1-3-5-20/h1-11,18,25H,12-17,19H2.
What are the key properties of 1-benzyl-4-[3-(2-chloro-4-fluorophenoxy)-3-(4-chlorophenyl)propyl]piperazine?
1-benzyl-4-[3-(2-chloro-4-fluorophenoxy)-3-(4-chlorophenyl)propyl]piperazine has a molecular weight of 473.42 g/mol, XLogP of 6.46, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[3-(2-chloro-4-fluorophenoxy)-3-(4-chlorophenyl)propyl]piperazine is sourced from PubChem (CID 42867881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).