5-nonyl-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]pyrimidine

C25H25F13N2 — CID 23355742

IUPAC5-nonyl-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]pyrimidine
SMILESCCCCCCCCCc1cnc(-c2ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)nc1
InChIInChI=1S/C25H25F13N2/c1-2-3-4-5-6-7-8-9-16-14-39-19(40-15-16)17-10-12-18(13-11-17)20(26,27)21(28,29)22(30,31)23(32,33)24(34,35)25(36,37)38/h10-15H,2-9H2,1H3
InChIKeySAIIJBMVJMDYFO-UHFFFAOYSA-N
MW600.46 g/mol
LogP9.63
Rot. Bonds14

About 5-nonyl-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]pyrimidine

5-nonyl-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]pyrimidine (PubChem CID 23355742) has the molecular formula C25H25F13N2 and a molecular weight of 600.46 g/mol. Its IUPAC name is 5-nonyl-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]pyrimidine.

Molecular Properties

Compound Name5-nonyl-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]pyrimidine
PubChem CID23355742
Molecular FormulaC25H25F13N2
Molecular Weight600.46 g/mol
Exact Mass600.18
IUPAC Name5-nonyl-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]pyrimidine
SMILESCCCCCCCCCc1cnc(-c2ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)nc1
InChIInChI=1S/C25H25F13N2/c1-2-3-4-5-6-7-8-9-16-14-39-19(40-15-16)17-10-12-18(13-11-17)20(26,27)21(28,29)22(30,31)23(32,33)24(34,35)25(36,37)38/h10-15H,2-9H2,1H3
InChIKeySAIIJBMVJMDYFO-UHFFFAOYSA-N
XLogP9.63
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.46
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

5-nonyl-2-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]pyrimidine
CID 15869790
2-(4-dodecylphenyl)-5-pentadecylpyrimidine
CID 139803541
5-hexyl-2-(4-nonylphenyl)pyrimidine
CID 14227569
5-tetradecyl-2-(4-tridecylphenyl)pyrimidine
CID 139803490
5-dodecyl-2-(4-hexylphenyl)pyrimidine
CID 139803450
5-heptyl-2-(4-tridecylphenyl)pyrimidine
CID 139803426
2-(4-decylphenyl)-5-pentadecylpyrimidine
CID 139803474
5-octyl-2-(4-octylphenyl)pyrimidine
CID 18544772
2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine
CID 14178029
5-heptyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyrimidine
CID 19992784
5-hexyl-2-[4-(4-methylphenyl)phenyl]pyrimidine
CID 22090391
5-octyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrimidine
CID 19436226

Frequently Asked Questions

What is the IUPAC name of 5-nonyl-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]pyrimidine?
The IUPAC name of 5-nonyl-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]pyrimidine (CID 23355742) is 5-nonyl-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]pyrimidine.
What is the SMILES notation for 5-nonyl-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]pyrimidine?
The canonical SMILES for 5-nonyl-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]pyrimidine is CCCCCCCCCc1cnc(-c2ccc(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-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]pyrimidine?
The InChIKey is SAIIJBMVJMDYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F13N2/c1-2-3-4-5-6-7-8-9-16-14-39-19(40-15-16)17-10-12-18(13-11-17)20(26,27)21(28,29)22(30,31)23(32,33)24(34,35)25(36,37)38/h10-15H,2-9H2,1H3.
What are the key properties of 5-nonyl-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]pyrimidine?
5-nonyl-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]pyrimidine has a molecular weight of 600.46 g/mol, XLogP of 9.63, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nonyl-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]pyrimidine is sourced from PubChem (CID 23355742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).