3-methyl-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1-pyrazin-2-ylbutan-2-ol

C17H17F5N2O2 — CID 88721392

IUPAC3-methyl-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1-pyrazin-2-ylbutan-2-ol
SMILESCC(C)C(O)(Cc1cnccn1)c1ccc(OC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C17H17F5N2O2/c1-11(2)15(25,9-13-10-23-7-8-24-13)12-3-5-14(6-4-12)26-17(21,22)16(18,19)20/h3-8,10-11,25H,9H2,1-2H3
InChIKeyHARXCPGRUMHHQK-UHFFFAOYSA-N
MW376.33 g/mol
LogP4.10
Rot. Bonds6

About 3-methyl-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1-pyrazin-2-ylbutan-2-ol

3-methyl-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1-pyrazin-2-ylbutan-2-ol (PubChem CID 88721392) has the molecular formula C17H17F5N2O2 and a molecular weight of 376.33 g/mol. Its IUPAC name is 3-methyl-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1-pyrazin-2-ylbutan-2-ol.

Molecular Properties

Compound Name3-methyl-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1-pyrazin-2-ylbutan-2-ol
PubChem CID88721392
Molecular FormulaC17H17F5N2O2
Molecular Weight376.33 g/mol
Exact Mass376.12
IUPAC Name3-methyl-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1-pyrazin-2-ylbutan-2-ol
SMILESCC(C)C(O)(Cc1cnccn1)c1ccc(OC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C17H17F5N2O2/c1-11(2)15(25,9-13-10-23-7-8-24-13)12-3-5-14(6-4-12)26-17(21,22)16(18,19)20/h3-8,10-11,25H,9H2,1-2H3
InChIKeyHARXCPGRUMHHQK-UHFFFAOYSA-N
XLogP4.10
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1-pyrazin-2-ylbutan-2-ol?
The IUPAC name of 3-methyl-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1-pyrazin-2-ylbutan-2-ol (CID 88721392) is 3-methyl-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1-pyrazin-2-ylbutan-2-ol.
What is the SMILES notation for 3-methyl-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1-pyrazin-2-ylbutan-2-ol?
The canonical SMILES for 3-methyl-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1-pyrazin-2-ylbutan-2-ol is CC(C)C(O)(Cc1cnccn1)c1ccc(OC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 3-methyl-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1-pyrazin-2-ylbutan-2-ol?
The InChIKey is HARXCPGRUMHHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F5N2O2/c1-11(2)15(25,9-13-10-23-7-8-24-13)12-3-5-14(6-4-12)26-17(21,22)16(18,19)20/h3-8,10-11,25H,9H2,1-2H3.
What are the key properties of 3-methyl-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1-pyrazin-2-ylbutan-2-ol?
3-methyl-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1-pyrazin-2-ylbutan-2-ol has a molecular weight of 376.33 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1-pyrazin-2-ylbutan-2-ol is sourced from PubChem (CID 88721392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).