2-[2-(2,4-difluorophenyl)-1,1-difluoro-3-nitropropyl]-5-[4-(trifluoromethoxy)phenyl]pyridine

C21H13F7N2O3 — CID 144927252

IUPAC2-[2-(2,4-difluorophenyl)-1,1-difluoro-3-nitropropyl]-5-[4-(trifluoromethoxy)phenyl]pyridine
SMILESO=[N+]([O-])CC(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C21H13F7N2O3/c22-14-4-7-16(18(23)9-14)17(11-30(31)32)20(24,25)19-8-3-13(10-29-19)12-1-5-15(6-2-12)33-21(26,27)28/h1-10,17H,11H2
InChIKeyAQLXOFGYDXFQLK-UHFFFAOYSA-N
MW474.33 g/mol
LogP6.08
Rot. Bonds7

About 2-[2-(2,4-difluorophenyl)-1,1-difluoro-3-nitropropyl]-5-[4-(trifluoromethoxy)phenyl]pyridine

2-[2-(2,4-difluorophenyl)-1,1-difluoro-3-nitropropyl]-5-[4-(trifluoromethoxy)phenyl]pyridine (PubChem CID 144927252) has the molecular formula C21H13F7N2O3 and a molecular weight of 474.33 g/mol. Its IUPAC name is 2-[2-(2,4-difluorophenyl)-1,1-difluoro-3-nitropropyl]-5-[4-(trifluoromethoxy)phenyl]pyridine.

Molecular Properties

Compound Name2-[2-(2,4-difluorophenyl)-1,1-difluoro-3-nitropropyl]-5-[4-(trifluoromethoxy)phenyl]pyridine
PubChem CID144927252
Molecular FormulaC21H13F7N2O3
Molecular Weight474.33 g/mol
Exact Mass474.08
IUPAC Name2-[2-(2,4-difluorophenyl)-1,1-difluoro-3-nitropropyl]-5-[4-(trifluoromethoxy)phenyl]pyridine
SMILESO=[N+]([O-])CC(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C21H13F7N2O3/c22-14-4-7-16(18(23)9-14)17(11-30(31)32)20(24,25)19-8-3-13(10-29-19)12-1-5-15(6-2-12)33-21(26,27)28/h1-10,17H,11H2
InChIKeyAQLXOFGYDXFQLK-UHFFFAOYSA-N
XLogP6.08
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.33
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 2391
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3-(4-Methoxybenzylidene)anabaseine
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3-(2,2-Dipyridin-3-ylethyl)-2-[3-(trifluoromethoxy)phenyl]pyridine
CID 66829595
4-[1-(4''-Methoxybiphenyl-4-yl)propyl]pyridine
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3-[1-(4-Methoxyphenyl)-2-nitroethyl]-2-phenylindolizine
CID 4017169
3-(2-Fluorophenyl)-7-methoxyisoquinoline
CID 44142279
4-{2-(6-Benzyl-3-pyridyl)-2-[3,4-di(difluoromethoxy)phenyl]ethyl}-1-pyridiniumolate
CID 44300777
2-[4-[1-[3,4-Bis(difluoromethoxy)phenyl]-2-(2-methyl-1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 44332908
2-[(4-Cyclohexylphenoxy)methyl]pyridine
CID 44522548
3-(4-Trifluoromethoxybenzylidene)anabaseine
CID 46702380

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-difluorophenyl)-1,1-difluoro-3-nitropropyl]-5-[4-(trifluoromethoxy)phenyl]pyridine?
The IUPAC name of 2-[2-(2,4-difluorophenyl)-1,1-difluoro-3-nitropropyl]-5-[4-(trifluoromethoxy)phenyl]pyridine (CID 144927252) is 2-[2-(2,4-difluorophenyl)-1,1-difluoro-3-nitropropyl]-5-[4-(trifluoromethoxy)phenyl]pyridine.
What is the SMILES notation for 2-[2-(2,4-difluorophenyl)-1,1-difluoro-3-nitropropyl]-5-[4-(trifluoromethoxy)phenyl]pyridine?
The canonical SMILES for 2-[2-(2,4-difluorophenyl)-1,1-difluoro-3-nitropropyl]-5-[4-(trifluoromethoxy)phenyl]pyridine is O=[N+]([O-])CC(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1.
What is the InChIKey of 2-[2-(2,4-difluorophenyl)-1,1-difluoro-3-nitropropyl]-5-[4-(trifluoromethoxy)phenyl]pyridine?
The InChIKey is AQLXOFGYDXFQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F7N2O3/c22-14-4-7-16(18(23)9-14)17(11-30(31)32)20(24,25)19-8-3-13(10-29-19)12-1-5-15(6-2-12)33-21(26,27)28/h1-10,17H,11H2.
What are the key properties of 2-[2-(2,4-difluorophenyl)-1,1-difluoro-3-nitropropyl]-5-[4-(trifluoromethoxy)phenyl]pyridine?
2-[2-(2,4-difluorophenyl)-1,1-difluoro-3-nitropropyl]-5-[4-(trifluoromethoxy)phenyl]pyridine has a molecular weight of 474.33 g/mol, XLogP of 6.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-difluorophenyl)-1,1-difluoro-3-nitropropyl]-5-[4-(trifluoromethoxy)phenyl]pyridine is sourced from PubChem (CID 144927252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).