2-fluoro-6-[4-[3-fluoro-4-(oxiran-2-yl)-2-(trifluoromethyl)phenyl]butyl]-3-(4-propylphenyl)pyridine

C27H26F5NO — CID 89009278

IUPAC2-fluoro-6-[4-[3-fluoro-4-(oxiran-2-yl)-2-(trifluoromethyl)phenyl]butyl]-3-(4-propylphenyl)pyridine
SMILESCCCc1ccc(-c2ccc(CCCCc3ccc(C4CO4)c(F)c3C(F)(F)F)nc2F)cc1
InChIInChI=1S/C27H26F5NO/c1-2-5-17-8-10-18(11-9-17)21-15-13-20(33-26(21)29)7-4-3-6-19-12-14-22(23-16-34-23)25(28)24(19)27(30,31)32/h8-15,23H,2-7,16H2,1H3
InChIKeyYZDMHLSFRRFXOH-UHFFFAOYSA-N
MW475.50 g/mol
LogP7.63
Rot. Bonds9

About 2-fluoro-6-[4-[3-fluoro-4-(oxiran-2-yl)-2-(trifluoromethyl)phenyl]butyl]-3-(4-propylphenyl)pyridine

2-fluoro-6-[4-[3-fluoro-4-(oxiran-2-yl)-2-(trifluoromethyl)phenyl]butyl]-3-(4-propylphenyl)pyridine (PubChem CID 89009278) has the molecular formula C27H26F5NO and a molecular weight of 475.50 g/mol. Its IUPAC name is 2-fluoro-6-[4-[3-fluoro-4-(oxiran-2-yl)-2-(trifluoromethyl)phenyl]butyl]-3-(4-propylphenyl)pyridine.

Molecular Properties

Compound Name2-fluoro-6-[4-[3-fluoro-4-(oxiran-2-yl)-2-(trifluoromethyl)phenyl]butyl]-3-(4-propylphenyl)pyridine
PubChem CID89009278
Molecular FormulaC27H26F5NO
Molecular Weight475.50 g/mol
Exact Mass475.19
IUPAC Name2-fluoro-6-[4-[3-fluoro-4-(oxiran-2-yl)-2-(trifluoromethyl)phenyl]butyl]-3-(4-propylphenyl)pyridine
SMILESCCCc1ccc(-c2ccc(CCCCc3ccc(C4CO4)c(F)c3C(F)(F)F)nc2F)cc1
InChIInChI=1S/C27H26F5NO/c1-2-5-17-8-10-18(11-9-17)21-15-13-20(33-26(21)29)7-4-3-6-19-12-14-22(23-16-34-23)25(28)24(19)27(30,31)32/h8-15,23H,2-7,16H2,1H3
InChIKeyYZDMHLSFRRFXOH-UHFFFAOYSA-N
XLogP7.63
TPSA25.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.50
LogP ≤ 57.63
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[3-chloro-2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]oxirane
CID 89145644
6-decyl-2-fluoro-3-[4-(4-octylphenyl)phenyl]pyridine
CID 90821137
2-fluoro-6-heptyl-3-[4-(4-octylphenyl)phenyl]pyridine
CID 91388044
2-[4-[4-[2-(4-ethyl-3-fluorophenyl)ethyl]phenyl]-2,3-difluorophenyl]oxirane
CID 89140003
2-[2,3-difluoro-4-[4-[(2-fluoro-4-propylphenyl)methoxy]phenyl]phenyl]oxirane
CID 88977870
2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-prop-1-enyl]oxane
CID 58535468
2-[4-[4-[2-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]ethyl]phenyl]-2,3-difluorophenyl]oxirane
CID 88963675
2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-methyloxane
CID 70866970
5-but-3-enyl-2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]-2,3-difluorophenyl]oxane
CID 58535609
2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]phenyl]-5-ethyloxane
CID 118909760
2,3-difluoro-1-[2-fluoro-4-[2-(4-methylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-4-[2-(4-hexylphenyl)ethyl]benzene
CID 154547460
2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 67732738

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[4-[3-fluoro-4-(oxiran-2-yl)-2-(trifluoromethyl)phenyl]butyl]-3-(4-propylphenyl)pyridine?
The IUPAC name of 2-fluoro-6-[4-[3-fluoro-4-(oxiran-2-yl)-2-(trifluoromethyl)phenyl]butyl]-3-(4-propylphenyl)pyridine (CID 89009278) is 2-fluoro-6-[4-[3-fluoro-4-(oxiran-2-yl)-2-(trifluoromethyl)phenyl]butyl]-3-(4-propylphenyl)pyridine.
What is the SMILES notation for 2-fluoro-6-[4-[3-fluoro-4-(oxiran-2-yl)-2-(trifluoromethyl)phenyl]butyl]-3-(4-propylphenyl)pyridine?
The canonical SMILES for 2-fluoro-6-[4-[3-fluoro-4-(oxiran-2-yl)-2-(trifluoromethyl)phenyl]butyl]-3-(4-propylphenyl)pyridine is CCCc1ccc(-c2ccc(CCCCc3ccc(C4CO4)c(F)c3C(F)(F)F)nc2F)cc1.
What is the InChIKey of 2-fluoro-6-[4-[3-fluoro-4-(oxiran-2-yl)-2-(trifluoromethyl)phenyl]butyl]-3-(4-propylphenyl)pyridine?
The InChIKey is YZDMHLSFRRFXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F5NO/c1-2-5-17-8-10-18(11-9-17)21-15-13-20(33-26(21)29)7-4-3-6-19-12-14-22(23-16-34-23)25(28)24(19)27(30,31)32/h8-15,23H,2-7,16H2,1H3.
What are the key properties of 2-fluoro-6-[4-[3-fluoro-4-(oxiran-2-yl)-2-(trifluoromethyl)phenyl]butyl]-3-(4-propylphenyl)pyridine?
2-fluoro-6-[4-[3-fluoro-4-(oxiran-2-yl)-2-(trifluoromethyl)phenyl]butyl]-3-(4-propylphenyl)pyridine has a molecular weight of 475.50 g/mol, XLogP of 7.63, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[4-[3-fluoro-4-(oxiran-2-yl)-2-(trifluoromethyl)phenyl]butyl]-3-(4-propylphenyl)pyridine is sourced from PubChem (CID 89009278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).