5-[2-(4-butoxyphenyl)ethyl]-2-fluoropyridine;5-[2-(4-ethoxyphenyl)ethyl]-2-fluoropyridine;2-fluoro-5-[2-(4-propoxyphenyl)ethyl]pyridine

C48H54F3N3O3 — CID 67924037

IUPAC5-[2-(4-butoxyphenyl)ethyl]-2-fluoropyridine;5-[2-(4-ethoxyphenyl)ethyl]-2-fluoropyridine;2-fluoro-5-[2-(4-propoxyphenyl)ethyl]pyridine
SMILESCCCCOc1ccc(CCc2ccc(F)nc2)cc1.CCCOc1ccc(CCc2ccc(F)nc2)cc1.CCOc1ccc(CCc2ccc(F)nc2)cc1
InChIInChI=1S/C17H20FNO.C16H18FNO.C15H16FNO/c1-2-3-12-20-16-9-6-14(7-10-16)4-5-15-8-11-17(18)19-13-15;1-2-11-19-15-8-5-13(6-9-15)3-4-14-7-10-16(17)18-12-14;1-2-18-14-8-5-12(6-9-14)3-4-13-7-10-15(16)17-11-13/h6-11,13H,2-5,12H2,1H3;5-10,12H,2-4,11H2,1H3;5-11H,2-4H2,1H3
InChIKeyVPHNSVVXQYKJTN-UHFFFAOYSA-N
MW777.97 g/mol
LogP11.38
Rot. Bonds18

About 5-[2-(4-butoxyphenyl)ethyl]-2-fluoropyridine;5-[2-(4-ethoxyphenyl)ethyl]-2-fluoropyridine;2-fluoro-5-[2-(4-propoxyphenyl)ethyl]pyridine

5-[2-(4-butoxyphenyl)ethyl]-2-fluoropyridine;5-[2-(4-ethoxyphenyl)ethyl]-2-fluoropyridine;2-fluoro-5-[2-(4-propoxyphenyl)ethyl]pyridine (PubChem CID 67924037) has the molecular formula C48H54F3N3O3 and a molecular weight of 777.97 g/mol. Its IUPAC name is 5-[2-(4-butoxyphenyl)ethyl]-2-fluoropyridine;5-[2-(4-ethoxyphenyl)ethyl]-2-fluoropyridine;2-fluoro-5-[2-(4-propoxyphenyl)ethyl]pyridine.

Molecular Properties

Compound Name5-[2-(4-butoxyphenyl)ethyl]-2-fluoropyridine;5-[2-(4-ethoxyphenyl)ethyl]-2-fluoropyridine;2-fluoro-5-[2-(4-propoxyphenyl)ethyl]pyridine
PubChem CID67924037
Molecular FormulaC48H54F3N3O3
Molecular Weight777.97 g/mol
Exact Mass777.41
IUPAC Name5-[2-(4-butoxyphenyl)ethyl]-2-fluoropyridine;5-[2-(4-ethoxyphenyl)ethyl]-2-fluoropyridine;2-fluoro-5-[2-(4-propoxyphenyl)ethyl]pyridine
SMILESCCCCOc1ccc(CCc2ccc(F)nc2)cc1.CCCOc1ccc(CCc2ccc(F)nc2)cc1.CCOc1ccc(CCc2ccc(F)nc2)cc1
InChIInChI=1S/C17H20FNO.C16H18FNO.C15H16FNO/c1-2-3-12-20-16-9-6-14(7-10-16)4-5-15-8-11-17(18)19-13-15;1-2-11-19-15-8-5-13(6-9-15)3-4-14-7-10-16(17)18-12-14;1-2-18-14-8-5-12(6-9-14)3-4-13-7-10-15(16)17-11-13/h6-11,13H,2-5,12H2,1H3;5-10,12H,2-4,11H2,1H3;5-11H,2-4H2,1H3
InChIKeyVPHNSVVXQYKJTN-UHFFFAOYSA-N
XLogP11.38
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.97
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-(4-butoxyphenyl)phenyl]ethyl]-5-butylpyridine;5-butyl-2-[2-[4-(4-ethoxyphenyl)phenyl]ethyl]pyridine;5-butyl-2-[2-[4-(4-propoxyphenyl)phenyl]ethyl]pyridine
CID 161494276
5-[2-(4-propoxyphenyl)ethyl]-2-(trifluoromethyl)pyridine
CID 19765366
5-[2-(4-butoxyphenyl)ethyl]-2-hexylpyridine;5-[2-(4-ethoxyphenyl)ethyl]-2-hexylpyridine;2-hexyl-5-[2-(4-methoxyphenyl)ethyl]pyridine;2-hexyl-5-[2-(4-propoxyphenyl)ethyl]pyridine
CID 161275446
5-[2-(4-ethoxyphenyl)ethyl]-2-pentylpyridine
CID 54545830
2-butyl-5-[2-[4-(4-ethoxyphenyl)phenyl]ethyl]pyridine
CID 54513785
2-[2-(4-butoxyphenyl)ethyl]-5-ethylpyridine;2-[2-(4-ethoxyphenyl)ethyl]-5-ethylpyridine;5-ethyl-2-[2-(4-heptoxyphenyl)ethyl]pyridine;5-ethyl-2-[2-(4-hexoxyphenyl)ethyl]pyridine;5-ethyl-2-[2-(4-methoxyphenyl)ethyl]pyridine;5-ethyl-2-[2-(4-nonoxyphenyl)ethyl]pyridine;5-ethyl-2-[2-(4-octoxyphenyl)ethyl]pyridine;5-ethyl-2-[2-(4-pentoxyphenyl)ethyl]pyridine;5-ethyl-2-[2-(4-propoxyphenyl)ethyl]pyridine
CID 173405194
2-fluoro-5-hexoxypyridine
CID 115371648
2-fluoro-5-[4-(4-pentoxyphenyl)phenyl]pyridine
CID 19765813
5-[2-(4-heptoxyphenyl)ethyl]-2-hexylpyridine;5-[2-(4-hexoxyphenyl)ethyl]-2-hexylpyridine;2-hexyl-5-[2-(4-octoxyphenyl)ethyl]pyridine
CID 158949131
5-[2-(4-hexoxyphenyl)ethyl]-2-propylpyridine
CID 54046063
1-ethoxy-4-[(4-propoxyphenyl)methyl]benzene
CID 21338136
5-heptyl-2-[2-(4-pentoxyphenyl)ethyl]pyridine
CID 54099818

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-butoxyphenyl)ethyl]-2-fluoropyridine;5-[2-(4-ethoxyphenyl)ethyl]-2-fluoropyridine;2-fluoro-5-[2-(4-propoxyphenyl)ethyl]pyridine?
The IUPAC name of 5-[2-(4-butoxyphenyl)ethyl]-2-fluoropyridine;5-[2-(4-ethoxyphenyl)ethyl]-2-fluoropyridine;2-fluoro-5-[2-(4-propoxyphenyl)ethyl]pyridine (CID 67924037) is 5-[2-(4-butoxyphenyl)ethyl]-2-fluoropyridine;5-[2-(4-ethoxyphenyl)ethyl]-2-fluoropyridine;2-fluoro-5-[2-(4-propoxyphenyl)ethyl]pyridine.
What is the SMILES notation for 5-[2-(4-butoxyphenyl)ethyl]-2-fluoropyridine;5-[2-(4-ethoxyphenyl)ethyl]-2-fluoropyridine;2-fluoro-5-[2-(4-propoxyphenyl)ethyl]pyridine?
The canonical SMILES for 5-[2-(4-butoxyphenyl)ethyl]-2-fluoropyridine;5-[2-(4-ethoxyphenyl)ethyl]-2-fluoropyridine;2-fluoro-5-[2-(4-propoxyphenyl)ethyl]pyridine is CCCCOc1ccc(CCc2ccc(F)nc2)cc1.CCCOc1ccc(CCc2ccc(F)nc2)cc1.CCOc1ccc(CCc2ccc(F)nc2)cc1.
What is the InChIKey of 5-[2-(4-butoxyphenyl)ethyl]-2-fluoropyridine;5-[2-(4-ethoxyphenyl)ethyl]-2-fluoropyridine;2-fluoro-5-[2-(4-propoxyphenyl)ethyl]pyridine?
The InChIKey is VPHNSVVXQYKJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO.C16H18FNO.C15H16FNO/c1-2-3-12-20-16-9-6-14(7-10-16)4-5-15-8-11-17(18)19-13-15;1-2-11-19-15-8-5-13(6-9-15)3-4-14-7-10-16(17)18-12-14;1-2-18-14-8-5-12(6-9-14)3-4-13-7-10-15(16)17-11-13/h6-11,13H,2-5,12H2,1H3;5-10,12H,2-4,11H2,1H3;5-11H,2-4H2,1H3.
What are the key properties of 5-[2-(4-butoxyphenyl)ethyl]-2-fluoropyridine;5-[2-(4-ethoxyphenyl)ethyl]-2-fluoropyridine;2-fluoro-5-[2-(4-propoxyphenyl)ethyl]pyridine?
5-[2-(4-butoxyphenyl)ethyl]-2-fluoropyridine;5-[2-(4-ethoxyphenyl)ethyl]-2-fluoropyridine;2-fluoro-5-[2-(4-propoxyphenyl)ethyl]pyridine has a molecular weight of 777.97 g/mol, XLogP of 11.38, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-butoxyphenyl)ethyl]-2-fluoropyridine;5-[2-(4-ethoxyphenyl)ethyl]-2-fluoropyridine;2-fluoro-5-[2-(4-propoxyphenyl)ethyl]pyridine is sourced from PubChem (CID 67924037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).