1-[6-[2-(2,6-difluorophenoxy)ethoxy]-5-(trifluoromethyl)-2-pyridinyl]piperazine

C18H18F5N3O2 — CID 11754128

IUPAC1-[6-[2-(2,6-difluorophenoxy)ethoxy]-5-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESFc1cccc(F)c1OCCOc1nc(N2CCNCC2)ccc1C(F)(F)F
InChIInChI=1S/C18H18F5N3O2/c19-13-2-1-3-14(20)16(13)27-10-11-28-17-12(18(21,22)23)4-5-15(25-17)26-8-6-24-7-9-26/h1-5,24H,6-11H2
InChIKeyOBLMRDRFYUMUQH-UHFFFAOYSA-N
MW403.35 g/mol
LogP3.25
Rot. Bonds6

About 1-[6-[2-(2,6-difluorophenoxy)ethoxy]-5-(trifluoromethyl)-2-pyridinyl]piperazine

1-[6-[2-(2,6-difluorophenoxy)ethoxy]-5-(trifluoromethyl)-2-pyridinyl]piperazine (PubChem CID 11754128) has the molecular formula C18H18F5N3O2 and a molecular weight of 403.35 g/mol. Its IUPAC name is 1-[6-[2-(2,6-difluorophenoxy)ethoxy]-5-(trifluoromethyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-[6-[2-(2,6-difluorophenoxy)ethoxy]-5-(trifluoromethyl)-2-pyridinyl]piperazine
PubChem CID11754128
Molecular FormulaC18H18F5N3O2
Molecular Weight403.35 g/mol
Exact Mass403.13
IUPAC Name1-[6-[2-(2,6-difluorophenoxy)ethoxy]-5-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESFc1cccc(F)c1OCCOc1nc(N2CCNCC2)ccc1C(F)(F)F
InChIInChI=1S/C18H18F5N3O2/c19-13-2-1-3-14(20)16(13)27-10-11-28-17-12(18(21,22)23)4-5-15(25-17)26-8-6-24-7-9-26/h1-5,24H,6-11H2
InChIKeyOBLMRDRFYUMUQH-UHFFFAOYSA-N
XLogP3.25
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(2,6-difluorophenoxy)ethoxy]-5-(trifluoromethyl)-2-pyridinyl]piperazine?
The IUPAC name of 1-[6-[2-(2,6-difluorophenoxy)ethoxy]-5-(trifluoromethyl)-2-pyridinyl]piperazine (CID 11754128) is 1-[6-[2-(2,6-difluorophenoxy)ethoxy]-5-(trifluoromethyl)-2-pyridinyl]piperazine.
What is the SMILES notation for 1-[6-[2-(2,6-difluorophenoxy)ethoxy]-5-(trifluoromethyl)-2-pyridinyl]piperazine?
The canonical SMILES for 1-[6-[2-(2,6-difluorophenoxy)ethoxy]-5-(trifluoromethyl)-2-pyridinyl]piperazine is Fc1cccc(F)c1OCCOc1nc(N2CCNCC2)ccc1C(F)(F)F.
What is the InChIKey of 1-[6-[2-(2,6-difluorophenoxy)ethoxy]-5-(trifluoromethyl)-2-pyridinyl]piperazine?
The InChIKey is OBLMRDRFYUMUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F5N3O2/c19-13-2-1-3-14(20)16(13)27-10-11-28-17-12(18(21,22)23)4-5-15(25-17)26-8-6-24-7-9-26/h1-5,24H,6-11H2.
What are the key properties of 1-[6-[2-(2,6-difluorophenoxy)ethoxy]-5-(trifluoromethyl)-2-pyridinyl]piperazine?
1-[6-[2-(2,6-difluorophenoxy)ethoxy]-5-(trifluoromethyl)-2-pyridinyl]piperazine has a molecular weight of 403.35 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(2,6-difluorophenoxy)ethoxy]-5-(trifluoromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 11754128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).