5-nonyl-2-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]pyrimidine

C27H27F15N2O — CID 15869790

IUPAC5-nonyl-2-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]pyrimidine
SMILESCCCCCCCCCc1cnc(-c2ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)nc1
InChIInChI=1S/C27H27F15N2O/c1-2-3-4-5-6-7-8-9-17-14-43-20(44-15-17)18-10-12-19(13-11-18)45-16-21(28,29)22(30,31)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)42/h10-15H,2-9,16H2,1H3
InChIKeyFARBAYBAKVSSOP-UHFFFAOYSA-N
MW680.50 g/mol
LogP10.19
Rot. Bonds17

About 5-nonyl-2-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]pyrimidine

5-nonyl-2-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]pyrimidine (PubChem CID 15869790) has the molecular formula C27H27F15N2O and a molecular weight of 680.50 g/mol. Its IUPAC name is 5-nonyl-2-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]pyrimidine.

Molecular Properties

Compound Name5-nonyl-2-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]pyrimidine
PubChem CID15869790
Molecular FormulaC27H27F15N2O
Molecular Weight680.50 g/mol
Exact Mass680.19
IUPAC Name5-nonyl-2-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]pyrimidine
SMILESCCCCCCCCCc1cnc(-c2ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)nc1
InChIInChI=1S/C27H27F15N2O/c1-2-3-4-5-6-7-8-9-17-14-43-20(44-15-17)18-10-12-19(13-11-18)45-16-21(28,29)22(30,31)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)42/h10-15H,2-9,16H2,1H3
InChIKeyFARBAYBAKVSSOP-UHFFFAOYSA-N
XLogP10.19
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.50
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane
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CID 54452192
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
2-(4-butoxyphenyl)-5-octylpyrimidine;trifluoroborane;fluoride
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CID 88635473
5-hexyl-2-[4-[(4-pentylphenyl)methoxy]phenyl]pyrimidine
CID 14047581
5-[(6S)-6-fluoro-7-methoxyheptyl]-2-[4-[2,2,3,3,4,4-hexafluoro-4-[1,1,2,2,3,3,4,4-octafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)butoxy]butoxy]phenyl]pyrimidine
CID 20637674
2-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]-5-hexylpyrimidine
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Frequently Asked Questions

What is the IUPAC name of 5-nonyl-2-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]pyrimidine?
The IUPAC name of 5-nonyl-2-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]pyrimidine (CID 15869790) is 5-nonyl-2-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]pyrimidine.
What is the SMILES notation for 5-nonyl-2-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]pyrimidine?
The canonical SMILES for 5-nonyl-2-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]pyrimidine is CCCCCCCCCc1cnc(-c2ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)nc1.
What is the InChIKey of 5-nonyl-2-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]pyrimidine?
The InChIKey is FARBAYBAKVSSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F15N2O/c1-2-3-4-5-6-7-8-9-17-14-43-20(44-15-17)18-10-12-19(13-11-18)45-16-21(28,29)22(30,31)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)42/h10-15H,2-9,16H2,1H3.
What are the key properties of 5-nonyl-2-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]pyrimidine?
5-nonyl-2-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]pyrimidine has a molecular weight of 680.50 g/mol, XLogP of 10.19, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nonyl-2-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]pyrimidine is sourced from PubChem (CID 15869790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).