1-[(3,4-dichlorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium

C18H18Cl2F3N2+ — CID 6983038

IUPAC1-[(3,4-dichlorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
SMILESFC(F)(F)c1cccc(N2CC[NH+](Cc3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C18H17Cl2F3N2/c19-16-5-4-13(10-17(16)20)12-24-6-8-25(9-7-24)15-3-1-2-14(11-15)18(21,22)23/h1-5,10-11H,6-9,12H2/p+1
InChIKeyFMQCJQMKCRYBLJ-UHFFFAOYSA-O
MW390.26 g/mol
LogP3.92
Rot. Bonds3

About 1-[(3,4-dichlorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium

1-[(3,4-dichlorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium (PubChem CID 6983038) has the molecular formula C18H18Cl2F3N2+ and a molecular weight of 390.26 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
PubChem CID6983038
Molecular FormulaC18H18Cl2F3N2+
Molecular Weight390.26 g/mol
Exact Mass389.08
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
SMILESFC(F)(F)c1cccc(N2CC[NH+](Cc3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C18H17Cl2F3N2/c19-16-5-4-13(10-17(16)20)12-24-6-8-25(9-7-24)15-3-1-2-14(11-15)18(21,22)23/h1-5,10-11H,6-9,12H2/p+1
InChIKeyFMQCJQMKCRYBLJ-UHFFFAOYSA-O
XLogP3.92
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.26
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium (CID 6983038) is 1-[(3,4-dichlorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium is FC(F)(F)c1cccc(N2CC[NH+](Cc3ccc(Cl)c(Cl)c3)CC2)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium?
The InChIKey is FMQCJQMKCRYBLJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17Cl2F3N2/c19-16-5-4-13(10-17(16)20)12-24-6-8-25(9-7-24)15-3-1-2-14(11-15)18(21,22)23/h1-5,10-11H,6-9,12H2/p+1.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium?
1-[(3,4-dichlorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium has a molecular weight of 390.26 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium is sourced from PubChem (CID 6983038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).