5-octyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrimidine

C25H27F3N2O — CID 19436226

IUPAC5-octyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)nc1
InChIInChI=1S/C25H27F3N2O/c1-2-3-4-5-6-7-8-19-17-29-24(30-18-19)22-11-9-20(10-12-22)21-13-15-23(16-14-21)31-25(26,27)28/h9-18H,2-8H2,1H3
InChIKeyXYJFBFRXELBFRB-UHFFFAOYSA-N
MW428.50 g/mol
LogP7.61
Rot. Bonds10

About 5-octyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrimidine

5-octyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrimidine (PubChem CID 19436226) has the molecular formula C25H27F3N2O and a molecular weight of 428.50 g/mol. Its IUPAC name is 5-octyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrimidine.

Molecular Properties

Compound Name5-octyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrimidine
PubChem CID19436226
Molecular FormulaC25H27F3N2O
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Name5-octyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)nc1
InChIInChI=1S/C25H27F3N2O/c1-2-3-4-5-6-7-8-19-17-29-24(30-18-19)22-11-9-20(10-12-22)21-13-15-23(16-14-21)31-25(26,27)28/h9-18H,2-8H2,1H3
InChIKeyXYJFBFRXELBFRB-UHFFFAOYSA-N
XLogP7.61
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.50
LogP ≤ 57.61
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

5-hexyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine;5-octyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine
CID 88635473
5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine
CID 177473133
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane
CID 159870433
1-pentyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]benzene
CID 18984117
5-decyl-2-[4-[4-(difluoromethoxy)phenyl]phenyl]pyrimidine
CID 19436440
2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine
CID 14178029
O-[4-(5-decylpyrimidin-2-yl)phenyl]hydroxylamine
CID 90429249
2-(4-butoxyphenyl)-5-octylpyrimidine;trifluoroborane;fluoride
CID 158372966
5-hexyl-2-[4-(4-methylphenyl)phenyl]pyrimidine
CID 22090391
5-tetradecyl-2-(4-tridecylphenyl)pyrimidine
CID 139803490
5-dodecyl-2-(4-hexylphenyl)pyrimidine
CID 139803450

Frequently Asked Questions

What is the IUPAC name of 5-octyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrimidine?
The IUPAC name of 5-octyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrimidine (CID 19436226) is 5-octyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrimidine.
What is the SMILES notation for 5-octyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrimidine?
The canonical SMILES for 5-octyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrimidine is CCCCCCCCc1cnc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)nc1.
What is the InChIKey of 5-octyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrimidine?
The InChIKey is XYJFBFRXELBFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O/c1-2-3-4-5-6-7-8-19-17-29-24(30-18-19)22-11-9-20(10-12-22)21-13-15-23(16-14-21)31-25(26,27)28/h9-18H,2-8H2,1H3.
What are the key properties of 5-octyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrimidine?
5-octyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrimidine has a molecular weight of 428.50 g/mol, XLogP of 7.61, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrimidine is sourced from PubChem (CID 19436226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).