5-pentyl-2-[4-[4-(4,4,4-trifluorobut-2-enoxy)phenyl]phenyl]pyrimidine

C25H25F3N2O — CID 54493706

IUPAC5-pentyl-2-[4-[4-(4,4,4-trifluorobut-2-enoxy)phenyl]phenyl]pyrimidine
SMILESCCCCCc1cnc(-c2ccc(-c3ccc(OCC=CC(F)(F)F)cc3)cc2)nc1
InChIInChI=1S/C25H25F3N2O/c1-2-3-4-6-19-17-29-24(30-18-19)22-9-7-20(8-10-22)21-11-13-23(14-12-21)31-16-5-15-25(26,27)28/h5,7-15,17-18H,2-4,6,16H2,1H3
InChIKeyXXOSEHYVWKAXMO-UHFFFAOYSA-N
MW426.48 g/mol
LogP7.04
Rot. Bonds9

About 5-pentyl-2-[4-[4-(4,4,4-trifluorobut-2-enoxy)phenyl]phenyl]pyrimidine

5-pentyl-2-[4-[4-(4,4,4-trifluorobut-2-enoxy)phenyl]phenyl]pyrimidine (PubChem CID 54493706) has the molecular formula C25H25F3N2O and a molecular weight of 426.48 g/mol. Its IUPAC name is 5-pentyl-2-[4-[4-(4,4,4-trifluorobut-2-enoxy)phenyl]phenyl]pyrimidine.

Molecular Properties

Compound Name5-pentyl-2-[4-[4-(4,4,4-trifluorobut-2-enoxy)phenyl]phenyl]pyrimidine
PubChem CID54493706
Molecular FormulaC25H25F3N2O
Molecular Weight426.48 g/mol
Exact Mass426.19
IUPAC Name5-pentyl-2-[4-[4-(4,4,4-trifluorobut-2-enoxy)phenyl]phenyl]pyrimidine
SMILESCCCCCc1cnc(-c2ccc(-c3ccc(OCC=CC(F)(F)F)cc3)cc2)nc1
InChIInChI=1S/C25H25F3N2O/c1-2-3-4-6-19-17-29-24(30-18-19)22-9-7-20(8-10-22)21-11-13-23(14-12-21)31-16-5-15-25(26,27)28/h5,7-15,17-18H,2-4,6,16H2,1H3
InChIKeyXXOSEHYVWKAXMO-UHFFFAOYSA-N
XLogP7.04
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.48
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-octyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrimidine
CID 19436226
5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine
CID 177473133
1-nonyl-4-[2-[4-[(E)-4,4,4-trifluorobut-2-enoxy]phenyl]ethynyl]benzene
CID 139983619
2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane
CID 159870433
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
2-(4-butoxyphenyl)-5-octylpyrimidine;trifluoroborane;fluoride
CID 158372966
5-hexyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine;5-octyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine
CID 88635473
butane;but-1-ene;5-octyl-2-(4-pent-4-enoxyphenyl)pyrimidine
CID 158056138
5-nonyl-2-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]pyrimidine
CID 15869790
5-dodecyl-2-[4-[7-[4-(4-methoxyphenyl)phenoxy]heptoxy]phenyl]pyrimidine
CID 101389070
5-decyl-2-[4-[4-(difluoromethoxy)phenyl]phenyl]pyrimidine
CID 19436440
2-[4-[(Z)-non-5-enoxy]phenyl]-5-octylpyrimidine
CID 70269690

Frequently Asked Questions

What is the IUPAC name of 5-pentyl-2-[4-[4-(4,4,4-trifluorobut-2-enoxy)phenyl]phenyl]pyrimidine?
The IUPAC name of 5-pentyl-2-[4-[4-(4,4,4-trifluorobut-2-enoxy)phenyl]phenyl]pyrimidine (CID 54493706) is 5-pentyl-2-[4-[4-(4,4,4-trifluorobut-2-enoxy)phenyl]phenyl]pyrimidine.
What is the SMILES notation for 5-pentyl-2-[4-[4-(4,4,4-trifluorobut-2-enoxy)phenyl]phenyl]pyrimidine?
The canonical SMILES for 5-pentyl-2-[4-[4-(4,4,4-trifluorobut-2-enoxy)phenyl]phenyl]pyrimidine is CCCCCc1cnc(-c2ccc(-c3ccc(OCC=CC(F)(F)F)cc3)cc2)nc1.
What is the InChIKey of 5-pentyl-2-[4-[4-(4,4,4-trifluorobut-2-enoxy)phenyl]phenyl]pyrimidine?
The InChIKey is XXOSEHYVWKAXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O/c1-2-3-4-6-19-17-29-24(30-18-19)22-9-7-20(8-10-22)21-11-13-23(14-12-21)31-16-5-15-25(26,27)28/h5,7-15,17-18H,2-4,6,16H2,1H3.
What are the key properties of 5-pentyl-2-[4-[4-(4,4,4-trifluorobut-2-enoxy)phenyl]phenyl]pyrimidine?
5-pentyl-2-[4-[4-(4,4,4-trifluorobut-2-enoxy)phenyl]phenyl]pyrimidine has a molecular weight of 426.48 g/mol, XLogP of 7.04, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentyl-2-[4-[4-(4,4,4-trifluorobut-2-enoxy)phenyl]phenyl]pyrimidine is sourced from PubChem (CID 54493706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).