3-[2-chloro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,1,1-trifluoro-2-(5-methylpyrazin-2-yl)butan-2-ol

C20H24ClF3N2O4 — CID 25254297

IUPAC3-[2-chloro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,1,1-trifluoro-2-(5-methylpyrazin-2-yl)butan-2-ol
SMILESCOCCOCCOc1ccc(C(C)C(O)(c2cnc(C)cn2)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C20H24ClF3N2O4/c1-13-11-26-18(12-25-13)19(27,20(22,23)24)14(2)16-5-4-15(10-17(16)21)30-9-8-29-7-6-28-3/h4-5,10-12,14,27H,6-9H2,1-3H3
InChIKeyJRWXEZWZWJKVAI-UHFFFAOYSA-N
MW448.87 g/mol
LogP4.03
Rot. Bonds10

About 3-[2-chloro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,1,1-trifluoro-2-(5-methylpyrazin-2-yl)butan-2-ol

3-[2-chloro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,1,1-trifluoro-2-(5-methylpyrazin-2-yl)butan-2-ol (PubChem CID 25254297) has the molecular formula C20H24ClF3N2O4 and a molecular weight of 448.87 g/mol. Its IUPAC name is 3-[2-chloro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,1,1-trifluoro-2-(5-methylpyrazin-2-yl)butan-2-ol.

Molecular Properties

Compound Name3-[2-chloro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,1,1-trifluoro-2-(5-methylpyrazin-2-yl)butan-2-ol
PubChem CID25254297
Molecular FormulaC20H24ClF3N2O4
Molecular Weight448.87 g/mol
Exact Mass448.14
IUPAC Name3-[2-chloro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,1,1-trifluoro-2-(5-methylpyrazin-2-yl)butan-2-ol
SMILESCOCCOCCOc1ccc(C(C)C(O)(c2cnc(C)cn2)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C20H24ClF3N2O4/c1-13-11-26-18(12-25-13)19(27,20(22,23)24)14(2)16-5-4-15(10-17(16)21)30-9-8-29-7-6-28-3/h4-5,10-12,14,27H,6-9H2,1-3H3
InChIKeyJRWXEZWZWJKVAI-UHFFFAOYSA-N
XLogP4.03
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.87
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-[2-chloro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,1,1-trifluoro-2-(5-methylpyrazin-2-yl)butan-2-ol?
The IUPAC name of 3-[2-chloro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,1,1-trifluoro-2-(5-methylpyrazin-2-yl)butan-2-ol (CID 25254297) is 3-[2-chloro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,1,1-trifluoro-2-(5-methylpyrazin-2-yl)butan-2-ol.
What is the SMILES notation for 3-[2-chloro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,1,1-trifluoro-2-(5-methylpyrazin-2-yl)butan-2-ol?
The canonical SMILES for 3-[2-chloro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,1,1-trifluoro-2-(5-methylpyrazin-2-yl)butan-2-ol is COCCOCCOc1ccc(C(C)C(O)(c2cnc(C)cn2)C(F)(F)F)c(Cl)c1.
What is the InChIKey of 3-[2-chloro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,1,1-trifluoro-2-(5-methylpyrazin-2-yl)butan-2-ol?
The InChIKey is JRWXEZWZWJKVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF3N2O4/c1-13-11-26-18(12-25-13)19(27,20(22,23)24)14(2)16-5-4-15(10-17(16)21)30-9-8-29-7-6-28-3/h4-5,10-12,14,27H,6-9H2,1-3H3.
What are the key properties of 3-[2-chloro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,1,1-trifluoro-2-(5-methylpyrazin-2-yl)butan-2-ol?
3-[2-chloro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,1,1-trifluoro-2-(5-methylpyrazin-2-yl)butan-2-ol has a molecular weight of 448.87 g/mol, XLogP of 4.03, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,1,1-trifluoro-2-(5-methylpyrazin-2-yl)butan-2-ol is sourced from PubChem (CID 25254297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).