2-[4-(chloromethyl)-2,6-difluorophenoxy]acetonitrile

C9H6ClF2NO — CID 79888430

IUPAC2-[4-(chloromethyl)-2,6-difluorophenoxy]acetonitrile
SMILESN#CCOc1c(F)cc(CCl)cc1F
InChIInChI=1S/C9H6ClF2NO/c10-5-6-3-7(11)9(8(12)4-6)14-2-1-13/h3-4H,2,5H2
InChIKeyOWRRAUOZFRSSTD-UHFFFAOYSA-N
MW217.60 g/mol
LogP2.61
Rot. Bonds3

About 2-[4-(chloromethyl)-2,6-difluorophenoxy]acetonitrile

2-[4-(chloromethyl)-2,6-difluorophenoxy]acetonitrile (PubChem CID 79888430) has the molecular formula C9H6ClF2NO and a molecular weight of 217.60 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-2,6-difluorophenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-(chloromethyl)-2,6-difluorophenoxy]acetonitrile
PubChem CID79888430
Molecular FormulaC9H6ClF2NO
Molecular Weight217.60 g/mol
Exact Mass217.01
IUPAC Name2-[4-(chloromethyl)-2,6-difluorophenoxy]acetonitrile
SMILESN#CCOc1c(F)cc(CCl)cc1F
InChIInChI=1S/C9H6ClF2NO/c10-5-6-3-7(11)9(8(12)4-6)14-2-1-13/h3-4H,2,5H2
InChIKeyOWRRAUOZFRSSTD-UHFFFAOYSA-N
XLogP2.61
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.60
LogP ≤ 52.61
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

5-(chloromethyl)-1,3-difluoro-2-prop-2-ynoxybenzene
CID 57445703
2-[1-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]cyclopropyl]acetonitrile
CID 79887496
5-[4-(chloromethyl)-2,6-difluorophenoxy]-2,2-dimethylpentanenitrile
CID 79888422
3-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]benzonitrile
CID 79888660
5-(chloromethyl)-1,3-difluoro-2-phenylmethoxybenzene
CID 79887883
5-(chloromethyl)-1,3-difluoro-2-[(4-fluorophenyl)methoxy]benzene
CID 79888109
5-(chloromethyl)-2-[(2,6-difluorophenyl)methoxy]-1,3-difluorobenzene
CID 114930615
2-[4-(chloromethyl)phenoxy]acetonitrile
CID 23514379
5-(chloromethyl)-1,3-difluoro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene
CID 104564276
2-[(4-chloro-2-fluorophenyl)methoxy]-5-(chloromethyl)-1,3-difluorobenzene
CID 114850377
2-[2-(4-bromophenoxy)ethoxy]-5-(chloromethyl)-1,3-difluorobenzene
CID 79881325
4-bromo-2-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]thiophene
CID 79888273

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-2,6-difluorophenoxy]acetonitrile?
The IUPAC name of 2-[4-(chloromethyl)-2,6-difluorophenoxy]acetonitrile (CID 79888430) is 2-[4-(chloromethyl)-2,6-difluorophenoxy]acetonitrile.
What is the SMILES notation for 2-[4-(chloromethyl)-2,6-difluorophenoxy]acetonitrile?
The canonical SMILES for 2-[4-(chloromethyl)-2,6-difluorophenoxy]acetonitrile is N#CCOc1c(F)cc(CCl)cc1F.
What is the InChIKey of 2-[4-(chloromethyl)-2,6-difluorophenoxy]acetonitrile?
The InChIKey is OWRRAUOZFRSSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF2NO/c10-5-6-3-7(11)9(8(12)4-6)14-2-1-13/h3-4H,2,5H2.
What are the key properties of 2-[4-(chloromethyl)-2,6-difluorophenoxy]acetonitrile?
2-[4-(chloromethyl)-2,6-difluorophenoxy]acetonitrile has a molecular weight of 217.60 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-2,6-difluorophenoxy]acetonitrile is sourced from PubChem (CID 79888430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).