2-(4-nonylphenyl)-5-[4-(3,3,3-trifluoro-2-pentoxypropoxy)phenyl]pyrimidine

C33H43F3N2O2 — CID 22913252

IUPAC2-(4-nonylphenyl)-5-[4-(3,3,3-trifluoro-2-pentoxypropoxy)phenyl]pyrimidine
SMILESCCCCCCCCCc1ccc(-c2ncc(-c3ccc(OCC(OCCCCC)C(F)(F)F)cc3)cn2)cc1
InChIInChI=1S/C33H43F3N2O2/c1-3-5-7-8-9-10-11-13-26-14-16-28(17-15-26)32-37-23-29(24-38-32)27-18-20-30(21-19-27)40-25-31(33(34,35)36)39-22-12-6-4-2/h14-21,23-24,31H,3-13,22,25H2,1-2H3
InChIKeyQTZNEHGJPYAQLA-UHFFFAOYSA-N
MW556.71 g/mol
LogP9.62
Rot. Bonds18

About 2-(4-nonylphenyl)-5-[4-(3,3,3-trifluoro-2-pentoxypropoxy)phenyl]pyrimidine

2-(4-nonylphenyl)-5-[4-(3,3,3-trifluoro-2-pentoxypropoxy)phenyl]pyrimidine (PubChem CID 22913252) has the molecular formula C33H43F3N2O2 and a molecular weight of 556.71 g/mol. Its IUPAC name is 2-(4-nonylphenyl)-5-[4-(3,3,3-trifluoro-2-pentoxypropoxy)phenyl]pyrimidine.

Molecular Properties

Compound Name2-(4-nonylphenyl)-5-[4-(3,3,3-trifluoro-2-pentoxypropoxy)phenyl]pyrimidine
PubChem CID22913252
Molecular FormulaC33H43F3N2O2
Molecular Weight556.71 g/mol
Exact Mass556.33
IUPAC Name2-(4-nonylphenyl)-5-[4-(3,3,3-trifluoro-2-pentoxypropoxy)phenyl]pyrimidine
SMILESCCCCCCCCCc1ccc(-c2ncc(-c3ccc(OCC(OCCCCC)C(F)(F)F)cc3)cn2)cc1
InChIInChI=1S/C33H43F3N2O2/c1-3-5-7-8-9-10-11-13-26-14-16-28(17-15-26)32-37-23-29(24-38-32)27-18-20-30(21-19-27)40-25-31(33(34,35)36)39-22-12-6-4-2/h14-21,23-24,31H,3-13,22,25H2,1-2H3
InChIKeyQTZNEHGJPYAQLA-UHFFFAOYSA-N
XLogP9.62
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]-5-hexylpyrimidine
CID 22913188
5-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]-2-nonoxypyrimidine
CID 22913395
5-[4-(2-fluoropropoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161104
2-(4-dodecylphenyl)-5-[4-(2-fluoropropoxy)phenyl]pyrimidine
CID 22161164
5-[4-(2-fluorobutoxy)phenyl]-2-(4-nonylphenyl)pyrimidine
CID 22161258
5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161087
2-[4-(2-fluoropropoxy)phenyl]-5-(4-pentylphenyl)pyrimidine
CID 54035190
2-[4-(2-fluorooctoxy)phenyl]-5-(4-undecylphenyl)pyrimidine
CID 54155295
5-[4-(2-fluoroheptoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161198
5-[4-(2-fluorooctoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161253
2-[4-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]phenyl]-5-butylpyridine
CID 22913337
2-(4-decylphenyl)-5-[4-(2-fluorononoxy)phenyl]pyrimidine
CID 22161084

Frequently Asked Questions

What is the IUPAC name of 2-(4-nonylphenyl)-5-[4-(3,3,3-trifluoro-2-pentoxypropoxy)phenyl]pyrimidine?
The IUPAC name of 2-(4-nonylphenyl)-5-[4-(3,3,3-trifluoro-2-pentoxypropoxy)phenyl]pyrimidine (CID 22913252) is 2-(4-nonylphenyl)-5-[4-(3,3,3-trifluoro-2-pentoxypropoxy)phenyl]pyrimidine.
What is the SMILES notation for 2-(4-nonylphenyl)-5-[4-(3,3,3-trifluoro-2-pentoxypropoxy)phenyl]pyrimidine?
The canonical SMILES for 2-(4-nonylphenyl)-5-[4-(3,3,3-trifluoro-2-pentoxypropoxy)phenyl]pyrimidine is CCCCCCCCCc1ccc(-c2ncc(-c3ccc(OCC(OCCCCC)C(F)(F)F)cc3)cn2)cc1.
What is the InChIKey of 2-(4-nonylphenyl)-5-[4-(3,3,3-trifluoro-2-pentoxypropoxy)phenyl]pyrimidine?
The InChIKey is QTZNEHGJPYAQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43F3N2O2/c1-3-5-7-8-9-10-11-13-26-14-16-28(17-15-26)32-37-23-29(24-38-32)27-18-20-30(21-19-27)40-25-31(33(34,35)36)39-22-12-6-4-2/h14-21,23-24,31H,3-13,22,25H2,1-2H3.
What are the key properties of 2-(4-nonylphenyl)-5-[4-(3,3,3-trifluoro-2-pentoxypropoxy)phenyl]pyrimidine?
2-(4-nonylphenyl)-5-[4-(3,3,3-trifluoro-2-pentoxypropoxy)phenyl]pyrimidine has a molecular weight of 556.71 g/mol, XLogP of 9.62, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nonylphenyl)-5-[4-(3,3,3-trifluoro-2-pentoxypropoxy)phenyl]pyrimidine is sourced from PubChem (CID 22913252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).