5-butoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine;5-pentoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine;5-propoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine

C57H51F12N3O6 — CID 88624427

IUPAC5-butoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine;5-pentoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine;5-propoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine
SMILESCCCCCOc1ccc(C#Cc2ccc(OC(F)(F)C(F)F)cc2)nc1.CCCCOc1ccc(C#Cc2ccc(OC(F)(F)C(F)F)cc2)nc1.CCCOc1ccc(C#Cc2ccc(OC(F)(F)C(F)F)cc2)nc1
InChIInChI=1S/C20H19F4NO2.C19H17F4NO2.C18H15F4NO2/c1-2-3-4-13-26-18-12-9-16(25-14-18)8-5-15-6-10-17(11-7-15)27-20(23,24)19(21)22;1-2-3-12-25-17-11-8-15(24-13-17)7-4-14-5-9-16(10-6-14)26-19(22,23)18(20)21;1-2-11-24-16-10-7-14(23-12-16)6-3-13-4-8-15(9-5-13)25-18(21,22)17(19)20/h6-7,9-12,14,19H,2-4,13H2,1H3;5-6,8-11,13,18H,2-3,12H2,1H3;4-5,7-10,12,17H,2,11H2,1H3
InChIKeyJJSUVEPVOINDPA-UHFFFAOYSA-N
MW1102.03 g/mol
LogP14.69
Rot. Bonds21

About 5-butoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine;5-pentoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine;5-propoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine

5-butoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine;5-pentoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine;5-propoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine (PubChem CID 88624427) has the molecular formula C57H51F12N3O6 and a molecular weight of 1102.03 g/mol. Its IUPAC name is 5-butoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine;5-pentoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine;5-propoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine.

Molecular Properties

Compound Name5-butoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine;5-pentoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine;5-propoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine
PubChem CID88624427
Molecular FormulaC57H51F12N3O6
Molecular Weight1102.03 g/mol
Exact Mass1101.36
IUPAC Name5-butoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine;5-pentoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine;5-propoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine
SMILESCCCCCOc1ccc(C#Cc2ccc(OC(F)(F)C(F)F)cc2)nc1.CCCCOc1ccc(C#Cc2ccc(OC(F)(F)C(F)F)cc2)nc1.CCCOc1ccc(C#Cc2ccc(OC(F)(F)C(F)F)cc2)nc1
InChIInChI=1S/C20H19F4NO2.C19H17F4NO2.C18H15F4NO2/c1-2-3-4-13-26-18-12-9-16(25-14-18)8-5-15-6-10-17(11-7-15)27-20(23,24)19(21)22;1-2-3-12-25-17-11-8-15(24-13-17)7-4-14-5-9-16(10-6-14)26-19(22,23)18(20)21;1-2-11-24-16-10-7-14(23-12-16)6-3-13-4-8-15(9-5-13)25-18(21,22)17(19)20/h6-7,9-12,14,19H,2-4,13H2,1H3;5-6,8-11,13,18H,2-3,12H2,1H3;4-5,7-10,12,17H,2,11H2,1H3
InChIKeyJJSUVEPVOINDPA-UHFFFAOYSA-N
XLogP14.69
TPSA94.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001102.03
LogP ≤ 514.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-butoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine;5-pentoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine;5-propoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-butoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine;5-pentoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine;5-propoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine?
The IUPAC name of 5-butoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine;5-pentoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine;5-propoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine (CID 88624427) is 5-butoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine;5-pentoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine;5-propoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine.
What is the SMILES notation for 5-butoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine;5-pentoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine;5-propoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine?
The canonical SMILES for 5-butoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine;5-pentoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine;5-propoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine is CCCCCOc1ccc(C#Cc2ccc(OC(F)(F)C(F)F)cc2)nc1.CCCCOc1ccc(C#Cc2ccc(OC(F)(F)C(F)F)cc2)nc1.CCCOc1ccc(C#Cc2ccc(OC(F)(F)C(F)F)cc2)nc1.
What is the InChIKey of 5-butoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine;5-pentoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine;5-propoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine?
The InChIKey is JJSUVEPVOINDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4NO2.C19H17F4NO2.C18H15F4NO2/c1-2-3-4-13-26-18-12-9-16(25-14-18)8-5-15-6-10-17(11-7-15)27-20(23,24)19(21)22;1-2-3-12-25-17-11-8-15(24-13-17)7-4-14-5-9-16(10-6-14)26-19(22,23)18(20)21;1-2-11-24-16-10-7-14(23-12-16)6-3-13-4-8-15(9-5-13)25-18(21,22)17(19)20/h6-7,9-12,14,19H,2-4,13H2,1H3;5-6,8-11,13,18H,2-3,12H2,1H3;4-5,7-10,12,17H,2,11H2,1H3.
What are the key properties of 5-butoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine;5-pentoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine;5-propoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine?
5-butoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine;5-pentoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine;5-propoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine has a molecular weight of 1102.03 g/mol, XLogP of 14.69, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine;5-pentoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine;5-propoxy-2-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]pyridine is sourced from PubChem (CID 88624427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).