2-[2,3-difluoro-4-(6-fluoroheptyl)phenyl]-5-octoxypyrimidine

C25H35F3N2O — CID 21197146

IUPAC2-[2,3-difluoro-4-(6-fluoroheptyl)phenyl]-5-octoxypyrimidine
SMILESCCCCCCCCOc1cnc(-c2ccc(CCCCCC(C)F)c(F)c2F)nc1
InChIInChI=1S/C25H35F3N2O/c1-3-4-5-6-7-11-16-31-21-17-29-25(30-18-21)22-15-14-20(23(27)24(22)28)13-10-8-9-12-19(2)26/h14-15,17-19H,3-13,16H2,1-2H3
InChIKeyUILATVMIBLCLLL-UHFFFAOYSA-N
MW436.56 g/mol
LogP7.62
Rot. Bonds15

About 2-[2,3-difluoro-4-(6-fluoroheptyl)phenyl]-5-octoxypyrimidine

2-[2,3-difluoro-4-(6-fluoroheptyl)phenyl]-5-octoxypyrimidine (PubChem CID 21197146) has the molecular formula C25H35F3N2O and a molecular weight of 436.56 g/mol. Its IUPAC name is 2-[2,3-difluoro-4-(6-fluoroheptyl)phenyl]-5-octoxypyrimidine.

Molecular Properties

Compound Name2-[2,3-difluoro-4-(6-fluoroheptyl)phenyl]-5-octoxypyrimidine
PubChem CID21197146
Molecular FormulaC25H35F3N2O
Molecular Weight436.56 g/mol
Exact Mass436.27
IUPAC Name2-[2,3-difluoro-4-(6-fluoroheptyl)phenyl]-5-octoxypyrimidine
SMILESCCCCCCCCOc1cnc(-c2ccc(CCCCCC(C)F)c(F)c2F)nc1
InChIInChI=1S/C25H35F3N2O/c1-3-4-5-6-7-11-16-31-21-17-29-25(30-18-21)22-15-14-20(23(27)24(22)28)13-10-8-9-12-19(2)26/h14-15,17-19H,3-13,16H2,1-2H3
InChIKeyUILATVMIBLCLLL-UHFFFAOYSA-N
XLogP7.62
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 57.62
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-(4-decyl-2,3-difluorophenyl)-5-(5-fluorohexyl)pyrimidine
CID 21197036
2-(2,3-difluoro-4-pentylphenyl)-5-(2-fluorooctoxy)pyrimidine
CID 54370938
2-[2,3-difluoro-4-(6-fluoroheptyl)phenyl]-5-non-1-enylpyrimidine
CID 67627529
2-[2-fluoro-4-(6-fluoroheptyl)phenyl]-5-nonoxypyrimidine
CID 21197147
5-decoxy-2-[3-fluoro-4-(4-fluoropentyl)phenyl]pyrimidine
CID 21197143
5-decoxy-2-[4-(6-fluoroheptyl)phenyl]pyrimidine
CID 22358436
2,3-difluoro-1-(4-octoxyphenyl)-4-pentylbenzene
CID 20665389
2-[2,3-difluoro-4-(4-pentoxyphenyl)phenyl]-5-heptylpyrimidine
CID 19771458
2-(4-decoxyphenyl)-5-(5-fluorohexyl)pyrimidine
CID 139691650
7-[2,3-difluoro-4-(5-non-1-enylpyrimidin-2-yl)phenyl]heptan-2-ol
CID 67627691
2-(2-fluoro-4-heptoxyphenyl)-5-nonoxypyrimidine
CID 15065975
2-(2,3-difluoro-4-heptoxyphenyl)-5-heptylpyrimidine
CID 19763062

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-difluoro-4-(6-fluoroheptyl)phenyl]-5-octoxypyrimidine?
The IUPAC name of 2-[2,3-difluoro-4-(6-fluoroheptyl)phenyl]-5-octoxypyrimidine (CID 21197146) is 2-[2,3-difluoro-4-(6-fluoroheptyl)phenyl]-5-octoxypyrimidine.
What is the SMILES notation for 2-[2,3-difluoro-4-(6-fluoroheptyl)phenyl]-5-octoxypyrimidine?
The canonical SMILES for 2-[2,3-difluoro-4-(6-fluoroheptyl)phenyl]-5-octoxypyrimidine is CCCCCCCCOc1cnc(-c2ccc(CCCCCC(C)F)c(F)c2F)nc1.
What is the InChIKey of 2-[2,3-difluoro-4-(6-fluoroheptyl)phenyl]-5-octoxypyrimidine?
The InChIKey is UILATVMIBLCLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F3N2O/c1-3-4-5-6-7-11-16-31-21-17-29-25(30-18-21)22-15-14-20(23(27)24(22)28)13-10-8-9-12-19(2)26/h14-15,17-19H,3-13,16H2,1-2H3.
What are the key properties of 2-[2,3-difluoro-4-(6-fluoroheptyl)phenyl]-5-octoxypyrimidine?
2-[2,3-difluoro-4-(6-fluoroheptyl)phenyl]-5-octoxypyrimidine has a molecular weight of 436.56 g/mol, XLogP of 7.62, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-difluoro-4-(6-fluoroheptyl)phenyl]-5-octoxypyrimidine is sourced from PubChem (CID 21197146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).