1-[3-[3-(4-chloro-2-methylphenyl)-1-fluoropropyl]phenyl]-4-methylpiperazine

C21H26ClFN2 — CID 22359442

IUPAC1-[3-[3-(4-chloro-2-methylphenyl)-1-fluoropropyl]phenyl]-4-methylpiperazine
SMILESCc1cc(Cl)ccc1CCC(F)c1cccc(N2CCN(C)CC2)c1
InChIInChI=1S/C21H26ClFN2/c1-16-14-19(22)8-6-17(16)7-9-21(23)18-4-3-5-20(15-18)25-12-10-24(2)11-13-25/h3-6,8,14-15,21H,7,9-13H2,1-2H3
InChIKeyUQSTYDSSKLQBGH-UHFFFAOYSA-N
MW360.90 g/mol
LogP5.04
Rot. Bonds5

About 1-[3-[3-(4-chloro-2-methylphenyl)-1-fluoropropyl]phenyl]-4-methylpiperazine

1-[3-[3-(4-chloro-2-methylphenyl)-1-fluoropropyl]phenyl]-4-methylpiperazine (PubChem CID 22359442) has the molecular formula C21H26ClFN2 and a molecular weight of 360.90 g/mol. Its IUPAC name is 1-[3-[3-(4-chloro-2-methylphenyl)-1-fluoropropyl]phenyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[3-[3-(4-chloro-2-methylphenyl)-1-fluoropropyl]phenyl]-4-methylpiperazine
PubChem CID22359442
Molecular FormulaC21H26ClFN2
Molecular Weight360.90 g/mol
Exact Mass360.18
IUPAC Name1-[3-[3-(4-chloro-2-methylphenyl)-1-fluoropropyl]phenyl]-4-methylpiperazine
SMILESCc1cc(Cl)ccc1CCC(F)c1cccc(N2CCN(C)CC2)c1
InChIInChI=1S/C21H26ClFN2/c1-16-14-19(22)8-6-17(16)7-9-21(23)18-4-3-5-20(15-18)25-12-10-24(2)11-13-25/h3-6,8,14-15,21H,7,9-13H2,1-2H3
InChIKeyUQSTYDSSKLQBGH-UHFFFAOYSA-N
XLogP5.04
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.90
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(4-chloro-2-methylphenyl)-1-fluoropropyl]phenyl]-4-methylpiperazine?
The IUPAC name of 1-[3-[3-(4-chloro-2-methylphenyl)-1-fluoropropyl]phenyl]-4-methylpiperazine (CID 22359442) is 1-[3-[3-(4-chloro-2-methylphenyl)-1-fluoropropyl]phenyl]-4-methylpiperazine.
What is the SMILES notation for 1-[3-[3-(4-chloro-2-methylphenyl)-1-fluoropropyl]phenyl]-4-methylpiperazine?
The canonical SMILES for 1-[3-[3-(4-chloro-2-methylphenyl)-1-fluoropropyl]phenyl]-4-methylpiperazine is Cc1cc(Cl)ccc1CCC(F)c1cccc(N2CCN(C)CC2)c1.
What is the InChIKey of 1-[3-[3-(4-chloro-2-methylphenyl)-1-fluoropropyl]phenyl]-4-methylpiperazine?
The InChIKey is UQSTYDSSKLQBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN2/c1-16-14-19(22)8-6-17(16)7-9-21(23)18-4-3-5-20(15-18)25-12-10-24(2)11-13-25/h3-6,8,14-15,21H,7,9-13H2,1-2H3.
What are the key properties of 1-[3-[3-(4-chloro-2-methylphenyl)-1-fluoropropyl]phenyl]-4-methylpiperazine?
1-[3-[3-(4-chloro-2-methylphenyl)-1-fluoropropyl]phenyl]-4-methylpiperazine has a molecular weight of 360.90 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(4-chloro-2-methylphenyl)-1-fluoropropyl]phenyl]-4-methylpiperazine is sourced from PubChem (CID 22359442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).