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

C22H16F6N2O3 — CID 144927264

IUPAC2-[1,1-difluoro-2-(2-fluoro-4-methylphenyl)-3-nitropropyl]-5-[4-(trifluoromethoxy)phenyl]pyridine
SMILESCc1ccc(C(C[N+](=O)[O-])C(F)(F)c2ccc(-c3ccc(OC(F)(F)F)cc3)cn2)c(F)c1
InChIInChI=1S/C22H16F6N2O3/c1-13-2-8-17(19(23)10-13)18(12-30(31)32)21(24,25)20-9-5-15(11-29-20)14-3-6-16(7-4-14)33-22(26,27)28/h2-11,18H,12H2,1H3
InChIKeyRRZKGLSIEBGIGJ-UHFFFAOYSA-N
MW470.37 g/mol
LogP6.25
Rot. Bonds7

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

2-[1,1-difluoro-2-(2-fluoro-4-methylphenyl)-3-nitropropyl]-5-[4-(trifluoromethoxy)phenyl]pyridine (PubChem CID 144927264) has the molecular formula C22H16F6N2O3 and a molecular weight of 470.37 g/mol. Its IUPAC name is 2-[1,1-difluoro-2-(2-fluoro-4-methylphenyl)-3-nitropropyl]-5-[4-(trifluoromethoxy)phenyl]pyridine.

Molecular Properties

Compound Name2-[1,1-difluoro-2-(2-fluoro-4-methylphenyl)-3-nitropropyl]-5-[4-(trifluoromethoxy)phenyl]pyridine
PubChem CID144927264
Molecular FormulaC22H16F6N2O3
Molecular Weight470.37 g/mol
Exact Mass470.11
IUPAC Name2-[1,1-difluoro-2-(2-fluoro-4-methylphenyl)-3-nitropropyl]-5-[4-(trifluoromethoxy)phenyl]pyridine
SMILESCc1ccc(C(C[N+](=O)[O-])C(F)(F)c2ccc(-c3ccc(OC(F)(F)F)cc3)cn2)c(F)c1
InChIInChI=1S/C22H16F6N2O3/c1-13-2-8-17(19(23)10-13)18(12-30(31)32)21(24,25)20-9-5-15(11-29-20)14-3-6-16(7-4-14)33-22(26,27)28/h2-11,18H,12H2,1H3
InChIKeyRRZKGLSIEBGIGJ-UHFFFAOYSA-N
XLogP6.25
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.37
LogP ≤ 56.25
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

Bisacodyl
CID 2391
L-826,141
CID 9916436
4-(4-Methoxyphenyl)-2-methylpyridine
CID 23371780
1-[4-(2-fluorophenyl)phenyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-imine
CID 2741192
3-(4-Methoxybenzylidene)anabaseine
CID 11601561
3-(2,2-Dipyridin-3-ylethyl)-2-[3-(trifluoromethoxy)phenyl]pyridine
CID 66829595
4-[1-(4''-Methoxybiphenyl-4-yl)propyl]pyridine
CID 46901440
3-[1-(4-Methoxyphenyl)-2-nitroethyl]-2-phenylindolizine
CID 4017169
2-[4-[1-[3,4-Bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]propan-2-ol
CID 44282374
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-(3-ethyl-1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 44332890
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

Frequently Asked Questions

What is the IUPAC name of 2-[1,1-difluoro-2-(2-fluoro-4-methylphenyl)-3-nitropropyl]-5-[4-(trifluoromethoxy)phenyl]pyridine?
The IUPAC name of 2-[1,1-difluoro-2-(2-fluoro-4-methylphenyl)-3-nitropropyl]-5-[4-(trifluoromethoxy)phenyl]pyridine (CID 144927264) is 2-[1,1-difluoro-2-(2-fluoro-4-methylphenyl)-3-nitropropyl]-5-[4-(trifluoromethoxy)phenyl]pyridine.
What is the SMILES notation for 2-[1,1-difluoro-2-(2-fluoro-4-methylphenyl)-3-nitropropyl]-5-[4-(trifluoromethoxy)phenyl]pyridine?
The canonical SMILES for 2-[1,1-difluoro-2-(2-fluoro-4-methylphenyl)-3-nitropropyl]-5-[4-(trifluoromethoxy)phenyl]pyridine is Cc1ccc(C(C[N+](=O)[O-])C(F)(F)c2ccc(-c3ccc(OC(F)(F)F)cc3)cn2)c(F)c1.
What is the InChIKey of 2-[1,1-difluoro-2-(2-fluoro-4-methylphenyl)-3-nitropropyl]-5-[4-(trifluoromethoxy)phenyl]pyridine?
The InChIKey is RRZKGLSIEBGIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6N2O3/c1-13-2-8-17(19(23)10-13)18(12-30(31)32)21(24,25)20-9-5-15(11-29-20)14-3-6-16(7-4-14)33-22(26,27)28/h2-11,18H,12H2,1H3.
What are the key properties of 2-[1,1-difluoro-2-(2-fluoro-4-methylphenyl)-3-nitropropyl]-5-[4-(trifluoromethoxy)phenyl]pyridine?
2-[1,1-difluoro-2-(2-fluoro-4-methylphenyl)-3-nitropropyl]-5-[4-(trifluoromethoxy)phenyl]pyridine has a molecular weight of 470.37 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-difluoro-2-(2-fluoro-4-methylphenyl)-3-nitropropyl]-5-[4-(trifluoromethoxy)phenyl]pyridine is sourced from PubChem (CID 144927264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).