3-[(2,3,5,6-tetrafluorophenoxy)methyl]pyridine-2-carbonitrile

C13H6F4N2O — CID 103289458

IUPAC3-[(2,3,5,6-tetrafluorophenoxy)methyl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C13H6F4N2O/c14-8-4-9(15)12(17)13(11(8)16)20-6-7-2-1-3-19-10(7)5-18/h1-4H,6H2
InChIKeyNPXNFDRAINHBSK-UHFFFAOYSA-N
MW282.20 g/mol
LogP3.09
Rot. Bonds3

About 3-[(2,3,5,6-tetrafluorophenoxy)methyl]pyridine-2-carbonitrile

3-[(2,3,5,6-tetrafluorophenoxy)methyl]pyridine-2-carbonitrile (PubChem CID 103289458) has the molecular formula C13H6F4N2O and a molecular weight of 282.20 g/mol. Its IUPAC name is 3-[(2,3,5,6-tetrafluorophenoxy)methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(2,3,5,6-tetrafluorophenoxy)methyl]pyridine-2-carbonitrile
PubChem CID103289458
Molecular FormulaC13H6F4N2O
Molecular Weight282.20 g/mol
Exact Mass282.04
IUPAC Name3-[(2,3,5,6-tetrafluorophenoxy)methyl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C13H6F4N2O/c14-8-4-9(15)12(17)13(11(8)16)20-6-7-2-1-3-19-10(7)5-18/h1-4H,6H2
InChIKeyNPXNFDRAINHBSK-UHFFFAOYSA-N
XLogP3.09
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.20
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(2-aminoethyl)-6-fluorophenoxy]methyl]pyridine-2-carbonitrile
CID 115957951
3-[[4-(chloromethyl)-2-fluorophenoxy]methyl]pyridine-2-carbonitrile
CID 107691144
3-[(4-fluorophenoxy)methyl]pyridine-2-carbonitrile
CID 10036717
2-[(2-cyano-3-pyridinyl)methoxy]-3-fluorobenzoic acid
CID 115956010
3-[(4-amino-2,6-dibromophenoxy)methyl]pyridine-2-carbonitrile
CID 55128345
3-[(4-fluoro-3-propan-2-ylphenoxy)methyl]pyridine-2-carbonitrile
CID 163255226
[4-[(2-cyano-3-pyridinyl)methoxy]-2-fluorophenyl]boronic acid
CID 65203522
3-[[2-(2-aminoethyl)-6-bromophenoxy]methyl]pyridine-2-carbonitrile
CID 62894966
3-[(2-methylpropan-2-yl)oxymethyl]pyridine-2-carbonitrile
CID 62919079
3-[(4-aminophenoxy)methyl]pyridine-2-carbonitrile
CID 62889971
3-[[4-(methylamino)phenoxy]methyl]pyridine-2-carbonitrile
CID 62894480
3-[(2,6-dibromo-4-nitrophenoxy)methyl]pyridine-2-carbonitrile
CID 62920278

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3,5,6-tetrafluorophenoxy)methyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[(2,3,5,6-tetrafluorophenoxy)methyl]pyridine-2-carbonitrile (CID 103289458) is 3-[(2,3,5,6-tetrafluorophenoxy)methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[(2,3,5,6-tetrafluorophenoxy)methyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[(2,3,5,6-tetrafluorophenoxy)methyl]pyridine-2-carbonitrile is N#Cc1ncccc1COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of 3-[(2,3,5,6-tetrafluorophenoxy)methyl]pyridine-2-carbonitrile?
The InChIKey is NPXNFDRAINHBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F4N2O/c14-8-4-9(15)12(17)13(11(8)16)20-6-7-2-1-3-19-10(7)5-18/h1-4H,6H2.
What are the key properties of 3-[(2,3,5,6-tetrafluorophenoxy)methyl]pyridine-2-carbonitrile?
3-[(2,3,5,6-tetrafluorophenoxy)methyl]pyridine-2-carbonitrile has a molecular weight of 282.20 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3,5,6-tetrafluorophenoxy)methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 103289458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).