1-[1,3-bis(4-methylphenoxy)propan-2-yl]-4-(4-fluorophenyl)piperazine

C27H31FN2O2 — CID 110181954

IUPAC1-[1,3-bis(4-methylphenoxy)propan-2-yl]-4-(4-fluorophenyl)piperazine
SMILESCc1ccc(OCC(COc2ccc(C)cc2)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C27H31FN2O2/c1-21-3-11-26(12-4-21)31-19-25(20-32-27-13-5-22(2)6-14-27)30-17-15-29(16-18-30)24-9-7-23(28)8-10-24/h3-14,25H,15-20H2,1-2H3
InChIKeyXONVIWPOGGQPHN-UHFFFAOYSA-N
MW434.56 g/mol
LogP5.09
Rot. Bonds8

About 1-[1,3-bis(4-methylphenoxy)propan-2-yl]-4-(4-fluorophenyl)piperazine

1-[1,3-bis(4-methylphenoxy)propan-2-yl]-4-(4-fluorophenyl)piperazine (PubChem CID 110181954) has the molecular formula C27H31FN2O2 and a molecular weight of 434.56 g/mol. Its IUPAC name is 1-[1,3-bis(4-methylphenoxy)propan-2-yl]-4-(4-fluorophenyl)piperazine.

Molecular Properties

Compound Name1-[1,3-bis(4-methylphenoxy)propan-2-yl]-4-(4-fluorophenyl)piperazine
PubChem CID110181954
Molecular FormulaC27H31FN2O2
Molecular Weight434.56 g/mol
Exact Mass434.24
IUPAC Name1-[1,3-bis(4-methylphenoxy)propan-2-yl]-4-(4-fluorophenyl)piperazine
SMILESCc1ccc(OCC(COc2ccc(C)cc2)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C27H31FN2O2/c1-21-3-11-26(12-4-21)31-19-25(20-32-27-13-5-22(2)6-14-27)30-17-15-29(16-18-30)24-9-7-23(28)8-10-24/h3-14,25H,15-20H2,1-2H3
InChIKeyXONVIWPOGGQPHN-UHFFFAOYSA-N
XLogP5.09
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1,3-bis(4-methylphenoxy)propan-2-yl]-4-phenylpiperazine
CID 110181956
2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylphenyl)ethanamine
CID 16642714
1-[1,3-bis(4-methylphenoxy)propan-2-yl]-4-[2-(trifluoromethyl)phenyl]piperazine
CID 110182019
(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 8669631
(2S)-1-(4-bromophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 34066082
4-(4-fluorophenoxy)-3-pyrrolidin-1-ylbutan-1-amine
CID 112501022
(2S)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 7125007
1-(4-chlorophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol dichloride
CID 21236715
ethane;1-(4-fluorophenyl)-4-propan-2-ylpiperazine
CID 144656780
(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 66549917
(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 27195534
N-(4-fluorophenyl)-2-[4-(4-methylphenyl)piperazin-1-yl]propanamide
CID 46043327

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-bis(4-methylphenoxy)propan-2-yl]-4-(4-fluorophenyl)piperazine?
The IUPAC name of 1-[1,3-bis(4-methylphenoxy)propan-2-yl]-4-(4-fluorophenyl)piperazine (CID 110181954) is 1-[1,3-bis(4-methylphenoxy)propan-2-yl]-4-(4-fluorophenyl)piperazine.
What is the SMILES notation for 1-[1,3-bis(4-methylphenoxy)propan-2-yl]-4-(4-fluorophenyl)piperazine?
The canonical SMILES for 1-[1,3-bis(4-methylphenoxy)propan-2-yl]-4-(4-fluorophenyl)piperazine is Cc1ccc(OCC(COc2ccc(C)cc2)N2CCN(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 1-[1,3-bis(4-methylphenoxy)propan-2-yl]-4-(4-fluorophenyl)piperazine?
The InChIKey is XONVIWPOGGQPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O2/c1-21-3-11-26(12-4-21)31-19-25(20-32-27-13-5-22(2)6-14-27)30-17-15-29(16-18-30)24-9-7-23(28)8-10-24/h3-14,25H,15-20H2,1-2H3.
What are the key properties of 1-[1,3-bis(4-methylphenoxy)propan-2-yl]-4-(4-fluorophenyl)piperazine?
1-[1,3-bis(4-methylphenoxy)propan-2-yl]-4-(4-fluorophenyl)piperazine has a molecular weight of 434.56 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-bis(4-methylphenoxy)propan-2-yl]-4-(4-fluorophenyl)piperazine is sourced from PubChem (CID 110181954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).