3-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]benzonitrile

C15H10ClF2NO — CID 79888660

IUPAC3-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]benzonitrile
SMILESN#Cc1cccc(COc2c(F)cc(CCl)cc2F)c1
InChIInChI=1S/C15H10ClF2NO/c16-7-12-5-13(17)15(14(18)6-12)20-9-11-3-1-2-10(4-11)8-19/h1-6H,7,9H2
InChIKeyLTDLXDHRAFOJAH-UHFFFAOYSA-N
MW293.70 g/mol
LogP4.15
Rot. Bonds4

About 3-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]benzonitrile

3-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]benzonitrile (PubChem CID 79888660) has the molecular formula C15H10ClF2NO and a molecular weight of 293.70 g/mol. Its IUPAC name is 3-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]benzonitrile
PubChem CID79888660
Molecular FormulaC15H10ClF2NO
Molecular Weight293.70 g/mol
Exact Mass293.04
IUPAC Name3-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]benzonitrile
SMILESN#Cc1cccc(COc2c(F)cc(CCl)cc2F)c1
InChIInChI=1S/C15H10ClF2NO/c16-7-12-5-13(17)15(14(18)6-12)20-9-11-3-1-2-10(4-11)8-19/h1-6H,7,9H2
InChIKeyLTDLXDHRAFOJAH-UHFFFAOYSA-N
XLogP4.15
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.70
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,3,4,5,6-pentafluorophenoxy)methyl]benzonitrile
CID 43607862
5-(chloromethyl)-1,3-difluoro-2-phenylmethoxybenzene
CID 79887883
3,5-difluoro-4-phenylmethoxybenzonitrile
CID 57445722
5-(chloromethyl)-2-[(2,6-difluorophenyl)methoxy]-1,3-difluorobenzene
CID 114930615
3-[(3,5-difluorophenoxy)methyl]benzonitrile
CID 62784850
5-(chloromethyl)-1,3-difluoro-2-[(3-nitrophenyl)methoxy]benzene
CID 79881044
3-[[4-(2-aminoethyl)-2,6-dibromophenoxy]methyl]benzonitrile
CID 107739569
3-[[4-(bromomethyl)-2-fluorophenoxy]methyl]benzonitrile
CID 107691629
5-(chloromethyl)-1,3-difluoro-2-[(4-fluorophenyl)methoxy]benzene
CID 79888109
3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile
CID 115962300
2-[4-(chloromethyl)-2,6-difluorophenoxy]acetonitrile
CID 79888430
3-chloro-5-fluoro-4-phenylmethoxybenzonitrile
CID 117408938

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]benzonitrile (CID 79888660) is 3-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]benzonitrile is N#Cc1cccc(COc2c(F)cc(CCl)cc2F)c1.
What is the InChIKey of 3-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]benzonitrile?
The InChIKey is LTDLXDHRAFOJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF2NO/c16-7-12-5-13(17)15(14(18)6-12)20-9-11-3-1-2-10(4-11)8-19/h1-6H,7,9H2.
What are the key properties of 3-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]benzonitrile?
3-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]benzonitrile has a molecular weight of 293.70 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]benzonitrile is sourced from PubChem (CID 79888660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).