2-(4-butoxy-3-fluorophenyl)-5-undecylpyrazine

C25H37FN2O — CID 139625410

IUPAC2-(4-butoxy-3-fluorophenyl)-5-undecylpyrazine
SMILESCCCCCCCCCCCc1cnc(-c2ccc(OCCCC)c(F)c2)cn1
InChIInChI=1S/C25H37FN2O/c1-3-5-7-8-9-10-11-12-13-14-22-19-28-24(20-27-22)21-15-16-25(23(26)18-21)29-17-6-4-2/h15-16,18-20H,3-14,17H2,1-2H3
InChIKeyNKEPHBRJLOYXCW-UHFFFAOYSA-N
MW400.58 g/mol
LogP7.53
Rot. Bonds15

About 2-(4-butoxy-3-fluorophenyl)-5-undecylpyrazine

2-(4-butoxy-3-fluorophenyl)-5-undecylpyrazine (PubChem CID 139625410) has the molecular formula C25H37FN2O and a molecular weight of 400.58 g/mol. Its IUPAC name is 2-(4-butoxy-3-fluorophenyl)-5-undecylpyrazine.

Molecular Properties

Compound Name2-(4-butoxy-3-fluorophenyl)-5-undecylpyrazine
PubChem CID139625410
Molecular FormulaC25H37FN2O
Molecular Weight400.58 g/mol
Exact Mass400.29
IUPAC Name2-(4-butoxy-3-fluorophenyl)-5-undecylpyrazine
SMILESCCCCCCCCCCCc1cnc(-c2ccc(OCCCC)c(F)c2)cn1
InChIInChI=1S/C25H37FN2O/c1-3-5-7-8-9-10-11-12-13-14-22-19-28-24(20-27-22)21-15-16-25(23(26)18-21)29-17-6-4-2/h15-16,18-20H,3-14,17H2,1-2H3
InChIKeyNKEPHBRJLOYXCW-UHFFFAOYSA-N
XLogP7.53
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.58
LogP ≤ 57.53
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-butyl-5-(3-fluoro-4-heptoxyphenyl)pyrazine
CID 139625361
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
5-butyl-2-(3-fluoro-4-pentoxyphenyl)pyridine
CID 21286166
2-(3-fluoro-4-hexoxyphenyl)-5-pentylpyrimidine
CID 21270951
2-fluoro-1-hexoxy-4-[4-(4-pentylphenyl)phenyl]benzene
CID 101490841
2-(3-fluoro-4-methoxyphenyl)-5-octylpyridine
CID 19850593
2-fluoro-4-[2-(3-fluoro-4-heptylphenyl)phenyl]-1-octoxybenzene
CID 161025706
3-[2-(4-ethylcyclohexyl)ethyl]-6-(3-fluoro-4-hexoxyphenyl)pyridazine
CID 139778798

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxy-3-fluorophenyl)-5-undecylpyrazine?
The IUPAC name of 2-(4-butoxy-3-fluorophenyl)-5-undecylpyrazine (CID 139625410) is 2-(4-butoxy-3-fluorophenyl)-5-undecylpyrazine.
What is the SMILES notation for 2-(4-butoxy-3-fluorophenyl)-5-undecylpyrazine?
The canonical SMILES for 2-(4-butoxy-3-fluorophenyl)-5-undecylpyrazine is CCCCCCCCCCCc1cnc(-c2ccc(OCCCC)c(F)c2)cn1.
What is the InChIKey of 2-(4-butoxy-3-fluorophenyl)-5-undecylpyrazine?
The InChIKey is NKEPHBRJLOYXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37FN2O/c1-3-5-7-8-9-10-11-12-13-14-22-19-28-24(20-27-22)21-15-16-25(23(26)18-21)29-17-6-4-2/h15-16,18-20H,3-14,17H2,1-2H3.
What are the key properties of 2-(4-butoxy-3-fluorophenyl)-5-undecylpyrazine?
2-(4-butoxy-3-fluorophenyl)-5-undecylpyrazine has a molecular weight of 400.58 g/mol, XLogP of 7.53, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxy-3-fluorophenyl)-5-undecylpyrazine is sourced from PubChem (CID 139625410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).