3-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)oxy](13C,15N)benzonitrile

C13H7F3N2O — CID 10611771

IUPAC3-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)oxy](13C,15N)benzonitrile
SMILESCc1c(F)c(F)nc(Oc2cccc([13C]#[15N])c2)c1F
InChIInChI=1S/C13H7F3N2O/c1-7-10(14)12(16)18-13(11(7)15)19-9-4-2-3-8(5-9)6-17/h2-5H,1H3/i6+1,17+1
InChIKeyHQCRTGJPGZVNFT-IDWUVPRBSA-N
MW266.19 g/mol
LogP3.47
Rot. Bonds2

About 3-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)oxy](13C,15N)benzonitrile

3-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)oxy](13C,15N)benzonitrile (PubChem CID 10611771) has the molecular formula C13H7F3N2O and a molecular weight of 266.19 g/mol. Its IUPAC name is 3-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)oxy](13C,15N)benzonitrile.

Molecular Properties

Compound Name3-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)oxy](13C,15N)benzonitrile
PubChem CID10611771
Molecular FormulaC13H7F3N2O
Molecular Weight266.19 g/mol
Exact Mass266.05
IUPAC Name3-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)oxy](13C,15N)benzonitrile
SMILESCc1c(F)c(F)nc(Oc2cccc([13C]#[15N])c2)c1F
InChIInChI=1S/C13H7F3N2O/c1-7-10(14)12(16)18-13(11(7)15)19-9-4-2-3-8(5-9)6-17/h2-5H,1H3/i6+1,17+1
InChIKeyHQCRTGJPGZVNFT-IDWUVPRBSA-N
XLogP3.47
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.19
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[3,5-difluoro-4-methyl-6-(3-nitrophenoxy)-2-pyridinyl]oxy]benzonitrile
CID 11025383
3-[[6-(3-cyanophenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-5-hydroxybenzoic acid
CID 23441720
3-[[6-(3-cyanophenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-2-methylbenzamide
CID 70081497
4-methoxy-3-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)oxy]benzonitrile
CID 23441640
3-[[6-(3-cyanophenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-methoxybenzoic acid
CID 23441835
3-[[6-(3-cyanophenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N,4-trimethylbenzamide
CID 10993555
3-(5-fluoro-2-hydrazinylpyrimidin-4-yl)oxybenzonitrile
CID 80917818
3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile
CID 80972858
3-(5-amino-2-chloro-6-methylpyrimidin-4-yl)oxybenzonitrile
CID 114044085
3-[(5-amino-3-bromo-4-methyl-2-pyridinyl)oxy]benzonitrile
CID 104507270
3-[5-methyl-6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]oxybenzonitrile
CID 80988952
3-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)methylamino]benzonitrile
CID 23441991

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)oxy](13C,15N)benzonitrile?
The IUPAC name of 3-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)oxy](13C,15N)benzonitrile (CID 10611771) is 3-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)oxy](13C,15N)benzonitrile.
What is the SMILES notation for 3-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)oxy](13C,15N)benzonitrile?
The canonical SMILES for 3-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)oxy](13C,15N)benzonitrile is Cc1c(F)c(F)nc(Oc2cccc([13C]#[15N])c2)c1F.
What is the InChIKey of 3-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)oxy](13C,15N)benzonitrile?
The InChIKey is HQCRTGJPGZVNFT-IDWUVPRBSA-N. The full InChI is InChI=1S/C13H7F3N2O/c1-7-10(14)12(16)18-13(11(7)15)19-9-4-2-3-8(5-9)6-17/h2-5H,1H3/i6+1,17+1.
What are the key properties of 3-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)oxy](13C,15N)benzonitrile?
3-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)oxy](13C,15N)benzonitrile has a molecular weight of 266.19 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)oxy](13C,15N)benzonitrile is sourced from PubChem (CID 10611771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).