2-butyl-5-(3-fluoro-4-heptoxyphenyl)pyrazine

C21H29FN2O — CID 139625361

IUPAC2-butyl-5-(3-fluoro-4-heptoxyphenyl)pyrazine
SMILESCCCCCCCOc1ccc(-c2cnc(CCCC)cn2)cc1F
InChIInChI=1S/C21H29FN2O/c1-3-5-7-8-9-13-25-21-12-11-17(14-19(21)22)20-16-23-18(15-24-20)10-6-4-2/h11-12,14-16H,3-10,13H2,1-2H3
InChIKeyWMBQVGSFOXNVFZ-UHFFFAOYSA-N
MW344.47 g/mol
LogP5.97
Rot. Bonds11

About 2-butyl-5-(3-fluoro-4-heptoxyphenyl)pyrazine

2-butyl-5-(3-fluoro-4-heptoxyphenyl)pyrazine (PubChem CID 139625361) has the molecular formula C21H29FN2O and a molecular weight of 344.47 g/mol. Its IUPAC name is 2-butyl-5-(3-fluoro-4-heptoxyphenyl)pyrazine.

Molecular Properties

Compound Name2-butyl-5-(3-fluoro-4-heptoxyphenyl)pyrazine
PubChem CID139625361
Molecular FormulaC21H29FN2O
Molecular Weight344.47 g/mol
Exact Mass344.23
IUPAC Name2-butyl-5-(3-fluoro-4-heptoxyphenyl)pyrazine
SMILESCCCCCCCOc1ccc(-c2cnc(CCCC)cn2)cc1F
InChIInChI=1S/C21H29FN2O/c1-3-5-7-8-9-13-25-21-12-11-17(14-19(21)22)20-16-23-18(15-24-20)10-6-4-2/h11-12,14-16H,3-10,13H2,1-2H3
InChIKeyWMBQVGSFOXNVFZ-UHFFFAOYSA-N
XLogP5.97
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.47
LogP ≤ 55.97
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-decyl-5-(3-fluoro-4-hexoxyphenyl)pyrazine
CID 139625367
2-(3-fluoro-4-heptoxyphenyl)-5-pentylpyrazine
CID 139625420
2-(4-butoxy-3-fluorophenyl)-5-undecylpyrazine
CID 139625410
5-butyl-2-(3-fluoro-4-pentoxyphenyl)pyridine
CID 21286166
2-(4-dodecoxy-3-fluorophenyl)-5-pentylpyridine
CID 21286203
2-(3-fluoro-4-octadecoxyphenyl)-5-octylpyridine
CID 21286212
5-ethyl-2-(3-fluoro-4-octadecoxyphenyl)pyridine
CID 21286193
2-(3-fluoro-4-hexoxyphenyl)-5-pentylpyrimidine
CID 21270951
2-fluoro-1-hexoxy-4-[4-(4-pentylphenyl)phenyl]benzene
CID 101490841
2-fluoro-4-(3-fluorophenyl)-1-hexoxybenzene
CID 57117774
2-chloro-3-fluoro-1-(3-fluoro-4-hexoxyphenyl)-4-pentoxybenzene
CID 125479166
2-(3-fluoro-4-methoxyphenyl)-5-octylpyridine
CID 19850593

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-(3-fluoro-4-heptoxyphenyl)pyrazine?
The IUPAC name of 2-butyl-5-(3-fluoro-4-heptoxyphenyl)pyrazine (CID 139625361) is 2-butyl-5-(3-fluoro-4-heptoxyphenyl)pyrazine.
What is the SMILES notation for 2-butyl-5-(3-fluoro-4-heptoxyphenyl)pyrazine?
The canonical SMILES for 2-butyl-5-(3-fluoro-4-heptoxyphenyl)pyrazine is CCCCCCCOc1ccc(-c2cnc(CCCC)cn2)cc1F.
What is the InChIKey of 2-butyl-5-(3-fluoro-4-heptoxyphenyl)pyrazine?
The InChIKey is WMBQVGSFOXNVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O/c1-3-5-7-8-9-13-25-21-12-11-17(14-19(21)22)20-16-23-18(15-24-20)10-6-4-2/h11-12,14-16H,3-10,13H2,1-2H3.
What are the key properties of 2-butyl-5-(3-fluoro-4-heptoxyphenyl)pyrazine?
2-butyl-5-(3-fluoro-4-heptoxyphenyl)pyrazine has a molecular weight of 344.47 g/mol, XLogP of 5.97, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-(3-fluoro-4-heptoxyphenyl)pyrazine is sourced from PubChem (CID 139625361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).