2-(3-fluoro-4-heptoxyphenyl)-5-pentylpyrazine

C22H31FN2O — CID 139625420

IUPAC2-(3-fluoro-4-heptoxyphenyl)-5-pentylpyrazine
SMILESCCCCCCCOc1ccc(-c2cnc(CCCCC)cn2)cc1F
InChIInChI=1S/C22H31FN2O/c1-3-5-7-8-10-14-26-22-13-12-18(15-20(22)23)21-17-24-19(16-25-21)11-9-6-4-2/h12-13,15-17H,3-11,14H2,1-2H3
InChIKeyBCYXPVWNWFPFDJ-UHFFFAOYSA-N
MW358.50 g/mol
LogP6.36
Rot. Bonds12

About 2-(3-fluoro-4-heptoxyphenyl)-5-pentylpyrazine

2-(3-fluoro-4-heptoxyphenyl)-5-pentylpyrazine (PubChem CID 139625420) has the molecular formula C22H31FN2O and a molecular weight of 358.50 g/mol. Its IUPAC name is 2-(3-fluoro-4-heptoxyphenyl)-5-pentylpyrazine.

Molecular Properties

Compound Name2-(3-fluoro-4-heptoxyphenyl)-5-pentylpyrazine
PubChem CID139625420
Molecular FormulaC22H31FN2O
Molecular Weight358.50 g/mol
Exact Mass358.24
IUPAC Name2-(3-fluoro-4-heptoxyphenyl)-5-pentylpyrazine
SMILESCCCCCCCOc1ccc(-c2cnc(CCCCC)cn2)cc1F
InChIInChI=1S/C22H31FN2O/c1-3-5-7-8-10-14-26-22-13-12-18(15-20(22)23)21-17-24-19(16-25-21)11-9-6-4-2/h12-13,15-17H,3-11,14H2,1-2H3
InChIKeyBCYXPVWNWFPFDJ-UHFFFAOYSA-N
XLogP6.36
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.50
LogP ≤ 56.36
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-butyl-5-(3-fluoro-4-heptoxyphenyl)pyrazine
CID 139625361
2-(4-butoxy-3-fluorophenyl)-5-undecylpyrazine
CID 139625410
2-(4-dodecoxy-3-fluorophenyl)-5-pentylpyridine
CID 21286203
2-(3-fluoro-4-octadecoxyphenyl)-5-octylpyridine
CID 21286212
5-butyl-2-(3-fluoro-4-pentoxyphenyl)pyridine
CID 21286166
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-(3-fluoro-4-methoxyphenyl)-5-octylpyridine
CID 19850593
3-[2-(4-ethylcyclohexyl)ethyl]-6-(3-fluoro-4-hexoxyphenyl)pyridazine
CID 139778798
2-fluoro-4-[2-(3-fluoro-4-heptylphenyl)phenyl]-1-octoxybenzene
CID 161025706

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-heptoxyphenyl)-5-pentylpyrazine?
The IUPAC name of 2-(3-fluoro-4-heptoxyphenyl)-5-pentylpyrazine (CID 139625420) is 2-(3-fluoro-4-heptoxyphenyl)-5-pentylpyrazine.
What is the SMILES notation for 2-(3-fluoro-4-heptoxyphenyl)-5-pentylpyrazine?
The canonical SMILES for 2-(3-fluoro-4-heptoxyphenyl)-5-pentylpyrazine is CCCCCCCOc1ccc(-c2cnc(CCCCC)cn2)cc1F.
What is the InChIKey of 2-(3-fluoro-4-heptoxyphenyl)-5-pentylpyrazine?
The InChIKey is BCYXPVWNWFPFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN2O/c1-3-5-7-8-10-14-26-22-13-12-18(15-20(22)23)21-17-24-19(16-25-21)11-9-6-4-2/h12-13,15-17H,3-11,14H2,1-2H3.
What are the key properties of 2-(3-fluoro-4-heptoxyphenyl)-5-pentylpyrazine?
2-(3-fluoro-4-heptoxyphenyl)-5-pentylpyrazine has a molecular weight of 358.50 g/mol, XLogP of 6.36, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-heptoxyphenyl)-5-pentylpyrazine is sourced from PubChem (CID 139625420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).