2-[4-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[1-[1-(1-methoxyethoxy)ethoxy]ethoxy]hexoxy]phenyl]-5-octylpyrimidine

C31H38F12N2O5 — CID 23225207

IUPAC2-[4-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[1-[1-(1-methoxyethoxy)ethoxy]ethoxy]hexoxy]phenyl]-5-octylpyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(C)OC(C)OC(C)OC)cc2)nc1
InChIInChI=1S/C31H38F12N2O5/c1-6-7-8-9-10-11-12-22-17-44-25(45-18-22)23-13-15-24(16-14-23)50-31(42,43)29(38,39)27(34,35)26(32,33)28(36,37)30(40,41)49-21(4)48-20(3)47-19(2)46-5/h13-21H,6-12H2,1-5H3
InChIKeyNIRLUOLDNLMMPQ-UHFFFAOYSA-N
MW746.63 g/mol
LogP9.89
Rot. Bonds22

About 2-[4-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[1-[1-(1-methoxyethoxy)ethoxy]ethoxy]hexoxy]phenyl]-5-octylpyrimidine

2-[4-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[1-[1-(1-methoxyethoxy)ethoxy]ethoxy]hexoxy]phenyl]-5-octylpyrimidine (PubChem CID 23225207) has the molecular formula C31H38F12N2O5 and a molecular weight of 746.63 g/mol. Its IUPAC name is 2-[4-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[1-[1-(1-methoxyethoxy)ethoxy]ethoxy]hexoxy]phenyl]-5-octylpyrimidine.

Molecular Properties

Compound Name2-[4-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[1-[1-(1-methoxyethoxy)ethoxy]ethoxy]hexoxy]phenyl]-5-octylpyrimidine
PubChem CID23225207
Molecular FormulaC31H38F12N2O5
Molecular Weight746.63 g/mol
Exact Mass746.26
IUPAC Name2-[4-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[1-[1-(1-methoxyethoxy)ethoxy]ethoxy]hexoxy]phenyl]-5-octylpyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(C)OC(C)OC(C)OC)cc2)nc1
InChIInChI=1S/C31H38F12N2O5/c1-6-7-8-9-10-11-12-22-17-44-25(45-18-22)23-13-15-24(16-14-23)50-31(42,43)29(38,39)27(34,35)26(32,33)28(36,37)30(40,41)49-21(4)48-20(3)47-19(2)46-5/h13-21H,6-12H2,1-5H3
InChIKeyNIRLUOLDNLMMPQ-UHFFFAOYSA-N
XLogP9.89
TPSA71.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.63
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-[4-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[1-[1-(1-methoxyethoxy)ethoxy]ethoxy]hexoxy]phenyl]-5-octylpyrimidine with MolForge

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Related Compounds

2-[4-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[1-(1-methoxyethoxy)ethoxy]octoxy]phenyl]-5-octylpyrimidine
CID 23225194
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-[4-(trifluoromethoxy)phenyl]phenyl]pyrimidine
CID 19436226
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-heptyl-2-[4-(4-methylhexoxy)phenyl]pyrimidine
CID 14178076
2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane
CID 159870433
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
5-decyl-2-[4-[4-(difluoromethoxy)phenyl]phenyl]pyrimidine
CID 19436440
2-[4-(3-fluorobutoxy)phenyl]-5-hexylpyrimidine
CID 19380613
5-dodecyl-2-[4-[(6S)-6-methyloctoxy]phenyl]pyrimidine
CID 18611632
2-(4-decoxyphenyl)-5-(5-fluorohexyl)pyrimidine
CID 139691650
2-[4-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine
CID 18611661

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[1-[1-(1-methoxyethoxy)ethoxy]ethoxy]hexoxy]phenyl]-5-octylpyrimidine?
The IUPAC name of 2-[4-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[1-[1-(1-methoxyethoxy)ethoxy]ethoxy]hexoxy]phenyl]-5-octylpyrimidine (CID 23225207) is 2-[4-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[1-[1-(1-methoxyethoxy)ethoxy]ethoxy]hexoxy]phenyl]-5-octylpyrimidine.
What is the SMILES notation for 2-[4-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[1-[1-(1-methoxyethoxy)ethoxy]ethoxy]hexoxy]phenyl]-5-octylpyrimidine?
The canonical SMILES for 2-[4-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[1-[1-(1-methoxyethoxy)ethoxy]ethoxy]hexoxy]phenyl]-5-octylpyrimidine is CCCCCCCCc1cnc(-c2ccc(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(C)OC(C)OC(C)OC)cc2)nc1.
What is the InChIKey of 2-[4-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[1-[1-(1-methoxyethoxy)ethoxy]ethoxy]hexoxy]phenyl]-5-octylpyrimidine?
The InChIKey is NIRLUOLDNLMMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F12N2O5/c1-6-7-8-9-10-11-12-22-17-44-25(45-18-22)23-13-15-24(16-14-23)50-31(42,43)29(38,39)27(34,35)26(32,33)28(36,37)30(40,41)49-21(4)48-20(3)47-19(2)46-5/h13-21H,6-12H2,1-5H3.
What are the key properties of 2-[4-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[1-[1-(1-methoxyethoxy)ethoxy]ethoxy]hexoxy]phenyl]-5-octylpyrimidine?
2-[4-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[1-[1-(1-methoxyethoxy)ethoxy]ethoxy]hexoxy]phenyl]-5-octylpyrimidine has a molecular weight of 746.63 g/mol, XLogP of 9.89, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[1-[1-(1-methoxyethoxy)ethoxy]ethoxy]hexoxy]phenyl]-5-octylpyrimidine is sourced from PubChem (CID 23225207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).