4-(6-fluoro-5-octylpyrazin-2-yl)phenol

C18H23FN2O — CID 135574462

IUPAC4-(6-fluoro-5-octylpyrazin-2-yl)phenol
SMILESCCCCCCCCc1ncc(-c2ccc(O)cc2)nc1F
InChIInChI=1S/C18H23FN2O/c1-2-3-4-5-6-7-8-16-18(19)21-17(13-20-16)14-9-11-15(22)12-10-14/h9-13,22H,2-8H2,1H3
InChIKeyXFGCFLVDFIWMFE-UHFFFAOYSA-N
MW302.39 g/mol
LogP4.89
Rot. Bonds8

About 4-(6-fluoro-5-octylpyrazin-2-yl)phenol

4-(6-fluoro-5-octylpyrazin-2-yl)phenol (PubChem CID 135574462) has the molecular formula C18H23FN2O and a molecular weight of 302.39 g/mol. Its IUPAC name is 4-(6-fluoro-5-octylpyrazin-2-yl)phenol.

Molecular Properties

Compound Name4-(6-fluoro-5-octylpyrazin-2-yl)phenol
PubChem CID135574462
Molecular FormulaC18H23FN2O
Molecular Weight302.39 g/mol
Exact Mass302.18
IUPAC Name4-(6-fluoro-5-octylpyrazin-2-yl)phenol
SMILESCCCCCCCCc1ncc(-c2ccc(O)cc2)nc1F
InChIInChI=1S/C18H23FN2O/c1-2-3-4-5-6-7-8-16-18(19)21-17(13-20-16)14-9-11-15(22)12-10-14/h9-13,22H,2-8H2,1H3
InChIKeyXFGCFLVDFIWMFE-UHFFFAOYSA-N
XLogP4.89
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-(6-fluoro-5-octylpyrazin-2-yl)phenol?
The IUPAC name of 4-(6-fluoro-5-octylpyrazin-2-yl)phenol (CID 135574462) is 4-(6-fluoro-5-octylpyrazin-2-yl)phenol.
What is the SMILES notation for 4-(6-fluoro-5-octylpyrazin-2-yl)phenol?
The canonical SMILES for 4-(6-fluoro-5-octylpyrazin-2-yl)phenol is CCCCCCCCc1ncc(-c2ccc(O)cc2)nc1F.
What is the InChIKey of 4-(6-fluoro-5-octylpyrazin-2-yl)phenol?
The InChIKey is XFGCFLVDFIWMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O/c1-2-3-4-5-6-7-8-16-18(19)21-17(13-20-16)14-9-11-15(22)12-10-14/h9-13,22H,2-8H2,1H3.
What are the key properties of 4-(6-fluoro-5-octylpyrazin-2-yl)phenol?
4-(6-fluoro-5-octylpyrazin-2-yl)phenol has a molecular weight of 302.39 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-fluoro-5-octylpyrazin-2-yl)phenol is sourced from PubChem (CID 135574462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).