2-[1-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]cyclopropyl]acetonitrile

C13H12ClF2NO — CID 79887496

IUPAC2-[1-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]cyclopropyl]acetonitrile
SMILESN#CCC1(COc2c(F)cc(CCl)cc2F)CC1
InChIInChI=1S/C13H12ClF2NO/c14-7-9-5-10(15)12(11(16)6-9)18-8-13(1-2-13)3-4-17/h5-6H,1-3,7-8H2
InChIKeySXYAZVQYZOIMBJ-UHFFFAOYSA-N
MW271.69 g/mol
LogP3.78
Rot. Bonds5

About 2-[1-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]cyclopropyl]acetonitrile

2-[1-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]cyclopropyl]acetonitrile (PubChem CID 79887496) has the molecular formula C13H12ClF2NO and a molecular weight of 271.69 g/mol. Its IUPAC name is 2-[1-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]cyclopropyl]acetonitrile
PubChem CID79887496
Molecular FormulaC13H12ClF2NO
Molecular Weight271.69 g/mol
Exact Mass271.06
IUPAC Name2-[1-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]cyclopropyl]acetonitrile
SMILESN#CCC1(COc2c(F)cc(CCl)cc2F)CC1
InChIInChI=1S/C13H12ClF2NO/c14-7-9-5-10(15)12(11(16)6-9)18-8-13(1-2-13)3-4-17/h5-6H,1-3,7-8H2
InChIKeySXYAZVQYZOIMBJ-UHFFFAOYSA-N
XLogP3.78
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.69
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]cyclopropyl]acetonitrile (CID 79887496) is 2-[1-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]cyclopropyl]acetonitrile is N#CCC1(COc2c(F)cc(CCl)cc2F)CC1.
What is the InChIKey of 2-[1-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]cyclopropyl]acetonitrile?
The InChIKey is SXYAZVQYZOIMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF2NO/c14-7-9-5-10(15)12(11(16)6-9)18-8-13(1-2-13)3-4-17/h5-6H,1-3,7-8H2.
What are the key properties of 2-[1-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]cyclopropyl]acetonitrile?
2-[1-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]cyclopropyl]acetonitrile has a molecular weight of 271.69 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 79887496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).