5-[2-[4-(4-ethylphenyl)phenyl]ethyl]-2-(trifluoromethyl)pyridine;2-fluoro-5-[2-[4-(4-pentylphenyl)phenyl]ethyl]pyridine

C46H46F4N2 — CID 67947653

IUPAC5-[2-[4-(4-ethylphenyl)phenyl]ethyl]-2-(trifluoromethyl)pyridine;2-fluoro-5-[2-[4-(4-pentylphenyl)phenyl]ethyl]pyridine
SMILESCCCCCc1ccc(-c2ccc(CCc3ccc(F)nc3)cc2)cc1.CCc1ccc(-c2ccc(CCc3ccc(C(F)(F)F)nc3)cc2)cc1
InChIInChI=1S/C24H26FN.C22H20F3N/c1-2-3-4-5-19-8-13-22(14-9-19)23-15-10-20(11-16-23)6-7-21-12-17-24(25)26-18-21;1-2-16-5-10-19(11-6-16)20-12-7-17(8-13-20)3-4-18-9-14-21(26-15-18)22(23,24)25/h8-18H,2-7H2,1H3;5-15H,2-4H2,1H3
InChIKeyLFFBCSVPHDCGTJ-UHFFFAOYSA-N
MW702.88 g/mol
LogP12.52
Rot. Bonds13

About 5-[2-[4-(4-ethylphenyl)phenyl]ethyl]-2-(trifluoromethyl)pyridine;2-fluoro-5-[2-[4-(4-pentylphenyl)phenyl]ethyl]pyridine

5-[2-[4-(4-ethylphenyl)phenyl]ethyl]-2-(trifluoromethyl)pyridine;2-fluoro-5-[2-[4-(4-pentylphenyl)phenyl]ethyl]pyridine (PubChem CID 67947653) has the molecular formula C46H46F4N2 and a molecular weight of 702.88 g/mol. Its IUPAC name is 5-[2-[4-(4-ethylphenyl)phenyl]ethyl]-2-(trifluoromethyl)pyridine;2-fluoro-5-[2-[4-(4-pentylphenyl)phenyl]ethyl]pyridine.

Molecular Properties

Compound Name5-[2-[4-(4-ethylphenyl)phenyl]ethyl]-2-(trifluoromethyl)pyridine;2-fluoro-5-[2-[4-(4-pentylphenyl)phenyl]ethyl]pyridine
PubChem CID67947653
Molecular FormulaC46H46F4N2
Molecular Weight702.88 g/mol
Exact Mass702.36
IUPAC Name5-[2-[4-(4-ethylphenyl)phenyl]ethyl]-2-(trifluoromethyl)pyridine;2-fluoro-5-[2-[4-(4-pentylphenyl)phenyl]ethyl]pyridine
SMILESCCCCCc1ccc(-c2ccc(CCc3ccc(F)nc3)cc2)cc1.CCc1ccc(-c2ccc(CCc3ccc(C(F)(F)F)nc3)cc2)cc1
InChIInChI=1S/C24H26FN.C22H20F3N/c1-2-3-4-5-19-8-13-22(14-9-19)23-15-10-20(11-16-23)6-7-21-12-17-24(25)26-18-21;1-2-16-5-10-19(11-6-16)20-12-7-17(8-13-20)3-4-18-9-14-21(26-15-18)22(23,24)25/h8-18H,2-7H2,1H3;5-15H,2-4H2,1H3
InChIKeyLFFBCSVPHDCGTJ-UHFFFAOYSA-N
XLogP12.52
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.88
LogP ≤ 512.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(4-ethylphenyl)phenyl]ethyl]-2-(trifluoromethyl)pyridine;2-fluoro-5-[2-[4-(4-pentylphenyl)phenyl]ethyl]pyridine?
The IUPAC name of 5-[2-[4-(4-ethylphenyl)phenyl]ethyl]-2-(trifluoromethyl)pyridine;2-fluoro-5-[2-[4-(4-pentylphenyl)phenyl]ethyl]pyridine (CID 67947653) is 5-[2-[4-(4-ethylphenyl)phenyl]ethyl]-2-(trifluoromethyl)pyridine;2-fluoro-5-[2-[4-(4-pentylphenyl)phenyl]ethyl]pyridine.
What is the SMILES notation for 5-[2-[4-(4-ethylphenyl)phenyl]ethyl]-2-(trifluoromethyl)pyridine;2-fluoro-5-[2-[4-(4-pentylphenyl)phenyl]ethyl]pyridine?
The canonical SMILES for 5-[2-[4-(4-ethylphenyl)phenyl]ethyl]-2-(trifluoromethyl)pyridine;2-fluoro-5-[2-[4-(4-pentylphenyl)phenyl]ethyl]pyridine is CCCCCc1ccc(-c2ccc(CCc3ccc(F)nc3)cc2)cc1.CCc1ccc(-c2ccc(CCc3ccc(C(F)(F)F)nc3)cc2)cc1.
What is the InChIKey of 5-[2-[4-(4-ethylphenyl)phenyl]ethyl]-2-(trifluoromethyl)pyridine;2-fluoro-5-[2-[4-(4-pentylphenyl)phenyl]ethyl]pyridine?
The InChIKey is LFFBCSVPHDCGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN.C22H20F3N/c1-2-3-4-5-19-8-13-22(14-9-19)23-15-10-20(11-16-23)6-7-21-12-17-24(25)26-18-21;1-2-16-5-10-19(11-6-16)20-12-7-17(8-13-20)3-4-18-9-14-21(26-15-18)22(23,24)25/h8-18H,2-7H2,1H3;5-15H,2-4H2,1H3.
What are the key properties of 5-[2-[4-(4-ethylphenyl)phenyl]ethyl]-2-(trifluoromethyl)pyridine;2-fluoro-5-[2-[4-(4-pentylphenyl)phenyl]ethyl]pyridine?
5-[2-[4-(4-ethylphenyl)phenyl]ethyl]-2-(trifluoromethyl)pyridine;2-fluoro-5-[2-[4-(4-pentylphenyl)phenyl]ethyl]pyridine has a molecular weight of 702.88 g/mol, XLogP of 12.52, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(4-ethylphenyl)phenyl]ethyl]-2-(trifluoromethyl)pyridine;2-fluoro-5-[2-[4-(4-pentylphenyl)phenyl]ethyl]pyridine is sourced from PubChem (CID 67947653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).