2,3-difluoro-5-(4-octoxyphenyl)pyrazine

C18H22F2N2O — CID 139612881

IUPAC2,3-difluoro-5-(4-octoxyphenyl)pyrazine
SMILESCCCCCCCCOc1ccc(-c2cnc(F)c(F)n2)cc1
InChIInChI=1S/C18H22F2N2O/c1-2-3-4-5-6-7-12-23-15-10-8-14(9-11-15)16-13-21-17(19)18(20)22-16/h8-11,13H,2-7,12H2,1H3
InChIKeyHIPKKPWUSXEPHG-UHFFFAOYSA-N
MW320.38 g/mol
LogP5.16
Rot. Bonds9

About 2,3-difluoro-5-(4-octoxyphenyl)pyrazine

2,3-difluoro-5-(4-octoxyphenyl)pyrazine (PubChem CID 139612881) has the molecular formula C18H22F2N2O and a molecular weight of 320.38 g/mol. Its IUPAC name is 2,3-difluoro-5-(4-octoxyphenyl)pyrazine.

Molecular Properties

Compound Name2,3-difluoro-5-(4-octoxyphenyl)pyrazine
PubChem CID139612881
Molecular FormulaC18H22F2N2O
Molecular Weight320.38 g/mol
Exact Mass320.17
IUPAC Name2,3-difluoro-5-(4-octoxyphenyl)pyrazine
SMILESCCCCCCCCOc1ccc(-c2cnc(F)c(F)n2)cc1
InChIInChI=1S/C18H22F2N2O/c1-2-3-4-5-6-7-12-23-15-10-8-14(9-11-15)16-13-21-17(19)18(20)22-16/h8-11,13H,2-7,12H2,1H3
InChIKeyHIPKKPWUSXEPHG-UHFFFAOYSA-N
XLogP5.16
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.38
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-bis(4-hexoxyphenyl)pyrazine
CID 86183417
2-fluoro-3-octoxy-6-(4-octoxyphenyl)pyridine
CID 19046959
3,6-bis(4-decoxyphenyl)pyridazine
CID 101171713
2-heptoxy-5-(4-heptoxyphenyl)pyrazine
CID 19103384
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
3-(1,1-difluorohexyl)-2-fluoro-6-[4-(4-octoxyphenyl)phenyl]pyridine
CID 54306527
4-(4-dodecoxyphenyl)-2H-triazole
CID 102307432
1,4-di(pentacontoxy)benzene
CID 88721659
1,4-di(tetradecoxy)benzene
CID 57023723
6-(4-hexoxyphenyl)pyridine-3-carbonitrile
CID 3129237
2-fluoro-5-[4-(4-pentoxyphenyl)phenyl]pyridine
CID 19765813

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-5-(4-octoxyphenyl)pyrazine?
The IUPAC name of 2,3-difluoro-5-(4-octoxyphenyl)pyrazine (CID 139612881) is 2,3-difluoro-5-(4-octoxyphenyl)pyrazine.
What is the SMILES notation for 2,3-difluoro-5-(4-octoxyphenyl)pyrazine?
The canonical SMILES for 2,3-difluoro-5-(4-octoxyphenyl)pyrazine is CCCCCCCCOc1ccc(-c2cnc(F)c(F)n2)cc1.
What is the InChIKey of 2,3-difluoro-5-(4-octoxyphenyl)pyrazine?
The InChIKey is HIPKKPWUSXEPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N2O/c1-2-3-4-5-6-7-12-23-15-10-8-14(9-11-15)16-13-21-17(19)18(20)22-16/h8-11,13H,2-7,12H2,1H3.
What are the key properties of 2,3-difluoro-5-(4-octoxyphenyl)pyrazine?
2,3-difluoro-5-(4-octoxyphenyl)pyrazine has a molecular weight of 320.38 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-5-(4-octoxyphenyl)pyrazine is sourced from PubChem (CID 139612881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).