1-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]piperazine;2,2,2-trifluoroacetic acid

C15H19F5N2O4 — CID 166758997

IUPAC1-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]piperazine;2,2,2-trifluoroacetic acid
SMILESCOCCOc1cc(F)c(N2CCNCC2)c(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H18F2N2O2.C2HF3O2/c1-18-6-7-19-10-8-11(14)13(12(15)9-10)17-4-2-16-3-5-17;3-2(4,5)1(6)7/h8-9,16H,2-7H2,1H3;(H,6,7)
InChIKeyWLMIELFFZMVVIH-UHFFFAOYSA-N
MW386.32 g/mol
LogP2.03
Rot. Bonds5

About 1-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]piperazine;2,2,2-trifluoroacetic acid

1-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]piperazine;2,2,2-trifluoroacetic acid (PubChem CID 166758997) has the molecular formula C15H19F5N2O4 and a molecular weight of 386.32 g/mol. Its IUPAC name is 1-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]piperazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]piperazine;2,2,2-trifluoroacetic acid
PubChem CID166758997
Molecular FormulaC15H19F5N2O4
Molecular Weight386.32 g/mol
Exact Mass386.13
IUPAC Name1-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]piperazine;2,2,2-trifluoroacetic acid
SMILESCOCCOc1cc(F)c(N2CCNCC2)c(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H18F2N2O2.C2HF3O2/c1-18-6-7-19-10-8-11(14)13(12(15)9-10)17-4-2-16-3-5-17;3-2(4,5)1(6)7/h8-9,16H,2-7H2,1H3;(H,6,7)
InChIKeyWLMIELFFZMVVIH-UHFFFAOYSA-N
XLogP2.03
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.32
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]piperazine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]piperazine;2,2,2-trifluoroacetic acid (CID 166758997) is 1-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]piperazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]piperazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]piperazine;2,2,2-trifluoroacetic acid is COCCOc1cc(F)c(N2CCNCC2)c(F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]piperazine;2,2,2-trifluoroacetic acid?
The InChIKey is WLMIELFFZMVVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O2.C2HF3O2/c1-18-6-7-19-10-8-11(14)13(12(15)9-10)17-4-2-16-3-5-17;3-2(4,5)1(6)7/h8-9,16H,2-7H2,1H3;(H,6,7).
What are the key properties of 1-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]piperazine;2,2,2-trifluoroacetic acid?
1-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]piperazine;2,2,2-trifluoroacetic acid has a molecular weight of 386.32 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]piperazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166758997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).