3-[(2,3,4,5,6-pentafluorophenoxy)methyl]benzonitrile

C14H6F5NO — CID 43607862

IUPAC3-[(2,3,4,5,6-pentafluorophenoxy)methyl]benzonitrile
SMILESN#Cc1cccc(COc2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C14H6F5NO/c15-9-10(16)12(18)14(13(19)11(9)17)21-6-8-3-1-2-7(4-8)5-20/h1-4H,6H2
InChIKeyHMKGOQJJEHWSBU-UHFFFAOYSA-N
MW299.20 g/mol
LogP3.83
Rot. Bonds3

About 3-[(2,3,4,5,6-pentafluorophenoxy)methyl]benzonitrile

3-[(2,3,4,5,6-pentafluorophenoxy)methyl]benzonitrile (PubChem CID 43607862) has the molecular formula C14H6F5NO and a molecular weight of 299.20 g/mol. Its IUPAC name is 3-[(2,3,4,5,6-pentafluorophenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(2,3,4,5,6-pentafluorophenoxy)methyl]benzonitrile
PubChem CID43607862
Molecular FormulaC14H6F5NO
Molecular Weight299.20 g/mol
Exact Mass299.04
IUPAC Name3-[(2,3,4,5,6-pentafluorophenoxy)methyl]benzonitrile
SMILESN#Cc1cccc(COc2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C14H6F5NO/c15-9-10(16)12(18)14(13(19)11(9)17)21-6-8-3-1-2-7(4-8)5-20/h1-4H,6H2
InChIKeyHMKGOQJJEHWSBU-UHFFFAOYSA-N
XLogP3.83
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.20
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]benzonitrile
CID 79888660
3-[(3,5-difluorophenoxy)methyl]benzonitrile
CID 62784850
3-[(3-fluorophenyl)methoxy]benzonitrile
CID 27108743
3-[(5-fluoro-2-pyridinyl)oxymethyl]benzonitrile
CID 126955115
3-[[4-(bromomethyl)-2-fluorophenoxy]methyl]benzonitrile
CID 107691629
3-[[4-(2-aminoethyl)-2,6-dibromophenoxy]methyl]benzonitrile
CID 107739569
3,5-difluoro-4-phenylmethoxybenzonitrile
CID 57445722
3-[(3-aminophenoxy)methyl]benzonitrile
CID 16795875
3-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 28561914
3-[(2-amino-6-bromo-4-chlorophenoxy)methyl]benzonitrile
CID 43379093
3-chloro-2-[(3-cyanophenyl)methoxy]benzoic acid
CID 115955877
3-[[4-(methylamino)phenoxy]methyl]benzonitrile
CID 61026564

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3,4,5,6-pentafluorophenoxy)methyl]benzonitrile?
The IUPAC name of 3-[(2,3,4,5,6-pentafluorophenoxy)methyl]benzonitrile (CID 43607862) is 3-[(2,3,4,5,6-pentafluorophenoxy)methyl]benzonitrile.
What is the SMILES notation for 3-[(2,3,4,5,6-pentafluorophenoxy)methyl]benzonitrile?
The canonical SMILES for 3-[(2,3,4,5,6-pentafluorophenoxy)methyl]benzonitrile is N#Cc1cccc(COc2c(F)c(F)c(F)c(F)c2F)c1.
What is the InChIKey of 3-[(2,3,4,5,6-pentafluorophenoxy)methyl]benzonitrile?
The InChIKey is HMKGOQJJEHWSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F5NO/c15-9-10(16)12(18)14(13(19)11(9)17)21-6-8-3-1-2-7(4-8)5-20/h1-4H,6H2.
What are the key properties of 3-[(2,3,4,5,6-pentafluorophenoxy)methyl]benzonitrile?
3-[(2,3,4,5,6-pentafluorophenoxy)methyl]benzonitrile has a molecular weight of 299.20 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3,4,5,6-pentafluorophenoxy)methyl]benzonitrile is sourced from PubChem (CID 43607862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).