2-(4-butoxyphenyl)-5-octylpyrimidine;trifluoroborane;fluoride

C22H32BF4N2O- — CID 158372966

IUPAC2-(4-butoxyphenyl)-5-octylpyrimidine;trifluoroborane;fluoride
SMILESCCCCCCCCc1cnc(-c2ccc(OCCCC)cc2)nc1.FB(F)F.[F-]
InChIInChI=1S/C22H32N2O.BF3.FH/c1-3-5-7-8-9-10-11-19-17-23-22(24-18-19)20-12-14-21(15-13-20)25-16-6-4-2;2-1(3)4;/h12-15,17-18H,3-11,16H2,1-2H3;;1H/p-1
InChIKeyGUVPJOGMUOVDLB-UHFFFAOYSA-M
MW427.32 g/mol
LogP4.11
Rot. Bonds12

About 2-(4-butoxyphenyl)-5-octylpyrimidine;trifluoroborane;fluoride

2-(4-butoxyphenyl)-5-octylpyrimidine;trifluoroborane;fluoride (PubChem CID 158372966) has the molecular formula C22H32BF4N2O- and a molecular weight of 427.32 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-5-octylpyrimidine;trifluoroborane;fluoride.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-5-octylpyrimidine;trifluoroborane;fluoride
PubChem CID158372966
Molecular FormulaC22H32BF4N2O-
Molecular Weight427.32 g/mol
Exact Mass427.25
IUPAC Name2-(4-butoxyphenyl)-5-octylpyrimidine;trifluoroborane;fluoride
SMILESCCCCCCCCc1cnc(-c2ccc(OCCCC)cc2)nc1.FB(F)F.[F-]
InChIInChI=1S/C22H32N2O.BF3.FH/c1-3-5-7-8-9-10-11-19-17-23-22(24-18-19)20-12-14-21(15-13-20)25-16-6-4-2;2-1(3)4;/h12-15,17-18H,3-11,16H2,1-2H3;;1H/p-1
InChIKeyGUVPJOGMUOVDLB-UHFFFAOYSA-M
XLogP4.11
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.32
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane
CID 159870433
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine
CID 177473133
5-decyl-2-[4-(2-methoxyethoxy)phenyl]pyrimidine
CID 19891536
2-[4-[(4-hexoxyphenyl)methoxy]phenyl]-5-nonylpyrimidine
CID 21288728
5-decyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine;5-nonyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine
CID 161112053
5-dodecyl-2-[4-[7-[4-(4-methoxyphenyl)phenoxy]heptoxy]phenyl]pyrimidine
CID 101389070
2-[4-(3-fluorobutoxy)phenyl]-5-hexylpyrimidine
CID 19380613
2-(4-decoxyphenyl)-5-(5-fluorohexyl)pyrimidine
CID 139691650
5-octyl-2-[4-[6-[3-[6-[4-(5-octylpyrimidin-2-yl)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]pyrimidine
CID 101382006
5-pentyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine
CID 19891615
2-[4-(3-fluorohexoxy)phenyl]-5-octylpyrimidine
CID 19380701

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-5-octylpyrimidine;trifluoroborane;fluoride?
The IUPAC name of 2-(4-butoxyphenyl)-5-octylpyrimidine;trifluoroborane;fluoride (CID 158372966) is 2-(4-butoxyphenyl)-5-octylpyrimidine;trifluoroborane;fluoride.
What is the SMILES notation for 2-(4-butoxyphenyl)-5-octylpyrimidine;trifluoroborane;fluoride?
The canonical SMILES for 2-(4-butoxyphenyl)-5-octylpyrimidine;trifluoroborane;fluoride is CCCCCCCCc1cnc(-c2ccc(OCCCC)cc2)nc1.FB(F)F.[F-].
What is the InChIKey of 2-(4-butoxyphenyl)-5-octylpyrimidine;trifluoroborane;fluoride?
The InChIKey is GUVPJOGMUOVDLB-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H32N2O.BF3.FH/c1-3-5-7-8-9-10-11-19-17-23-22(24-18-19)20-12-14-21(15-13-20)25-16-6-4-2;2-1(3)4;/h12-15,17-18H,3-11,16H2,1-2H3;;1H/p-1.
What are the key properties of 2-(4-butoxyphenyl)-5-octylpyrimidine;trifluoroborane;fluoride?
2-(4-butoxyphenyl)-5-octylpyrimidine;trifluoroborane;fluoride has a molecular weight of 427.32 g/mol, XLogP of 4.11, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-5-octylpyrimidine;trifluoroborane;fluoride is sourced from PubChem (CID 158372966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).