1-[4-(4-chloro-3-fluorophenoxy)butyl]-4-[2-(4-methoxyphenyl)phenyl]piperazine

C27H30ClFN2O2 — CID 162642955

IUPAC1-[4-(4-chloro-3-fluorophenoxy)butyl]-4-[2-(4-methoxyphenyl)phenyl]piperazine
SMILESCOc1ccc(-c2ccccc2N2CCN(CCCCOc3ccc(Cl)c(F)c3)CC2)cc1
InChIInChI=1S/C27H30ClFN2O2/c1-32-22-10-8-21(9-11-22)24-6-2-3-7-27(24)31-17-15-30(16-18-31)14-4-5-19-33-23-12-13-25(28)26(29)20-23/h2-3,6-13,20H,4-5,14-19H2,1H3
InChIKeyXTASPVVCDOAJRI-UHFFFAOYSA-N
MW469.00 g/mol
LogP6.14
Rot. Bonds9

About 1-[4-(4-chloro-3-fluorophenoxy)butyl]-4-[2-(4-methoxyphenyl)phenyl]piperazine

1-[4-(4-chloro-3-fluorophenoxy)butyl]-4-[2-(4-methoxyphenyl)phenyl]piperazine (PubChem CID 162642955) has the molecular formula C27H30ClFN2O2 and a molecular weight of 469.00 g/mol. Its IUPAC name is 1-[4-(4-chloro-3-fluorophenoxy)butyl]-4-[2-(4-methoxyphenyl)phenyl]piperazine.

Molecular Properties

Compound Name1-[4-(4-chloro-3-fluorophenoxy)butyl]-4-[2-(4-methoxyphenyl)phenyl]piperazine
PubChem CID162642955
Molecular FormulaC27H30ClFN2O2
Molecular Weight469.00 g/mol
Exact Mass468.20
IUPAC Name1-[4-(4-chloro-3-fluorophenoxy)butyl]-4-[2-(4-methoxyphenyl)phenyl]piperazine
SMILESCOc1ccc(-c2ccccc2N2CCN(CCCCOc3ccc(Cl)c(F)c3)CC2)cc1
InChIInChI=1S/C27H30ClFN2O2/c1-32-22-10-8-21(9-11-22)24-6-2-3-7-27(24)31-17-15-30(16-18-31)14-4-5-19-33-23-12-13-25(28)26(29)20-23/h2-3,6-13,20H,4-5,14-19H2,1H3
InChIKeyXTASPVVCDOAJRI-UHFFFAOYSA-N
XLogP6.14
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.00
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluorophenyl)-4-[2-(4-methoxyphenoxy)ethyl]piperazine
CID 45006688
1-[2-(4-chloro-3-fluorophenoxy)ethyl]pyrrolidine
CID 82727267
2-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]isoindole-1,3-dione
CID 10323108
7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-4-phenylchromen-2-one
CID 56971557
5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-2-methyl-1,3-benzothiazole
CID 146025612
1-[3-(4-chloro-3-phenylphenoxy)propyl]pyrrolidine
CID 91053394
3-[4-(2-phenylphenyl)piperazin-1-yl]propan-1-amine
CID 140972357
N-[(6-bromo-3-pyridinyl)methyl]-6-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]hexanamide
CID 90185990
6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]isoindol-1-one
CID 69164528
7-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butoxy]-1H-quinolin-2-one
CID 10812321
1-chloro-2-fluoro-4-(3-methoxypropoxy)benzene
CID 82727335
5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-1,3-benzothiazol-2-amine
CID 155529400

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-3-fluorophenoxy)butyl]-4-[2-(4-methoxyphenyl)phenyl]piperazine?
The IUPAC name of 1-[4-(4-chloro-3-fluorophenoxy)butyl]-4-[2-(4-methoxyphenyl)phenyl]piperazine (CID 162642955) is 1-[4-(4-chloro-3-fluorophenoxy)butyl]-4-[2-(4-methoxyphenyl)phenyl]piperazine.
What is the SMILES notation for 1-[4-(4-chloro-3-fluorophenoxy)butyl]-4-[2-(4-methoxyphenyl)phenyl]piperazine?
The canonical SMILES for 1-[4-(4-chloro-3-fluorophenoxy)butyl]-4-[2-(4-methoxyphenyl)phenyl]piperazine is COc1ccc(-c2ccccc2N2CCN(CCCCOc3ccc(Cl)c(F)c3)CC2)cc1.
What is the InChIKey of 1-[4-(4-chloro-3-fluorophenoxy)butyl]-4-[2-(4-methoxyphenyl)phenyl]piperazine?
The InChIKey is XTASPVVCDOAJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN2O2/c1-32-22-10-8-21(9-11-22)24-6-2-3-7-27(24)31-17-15-30(16-18-31)14-4-5-19-33-23-12-13-25(28)26(29)20-23/h2-3,6-13,20H,4-5,14-19H2,1H3.
What are the key properties of 1-[4-(4-chloro-3-fluorophenoxy)butyl]-4-[2-(4-methoxyphenyl)phenyl]piperazine?
1-[4-(4-chloro-3-fluorophenoxy)butyl]-4-[2-(4-methoxyphenyl)phenyl]piperazine has a molecular weight of 469.00 g/mol, XLogP of 6.14, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-3-fluorophenoxy)butyl]-4-[2-(4-methoxyphenyl)phenyl]piperazine is sourced from PubChem (CID 162642955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).