ethyl 2-[3-(chloromethyl)-5-cyano-4-(difluoromethyl)phenyl]acetate

C13H12ClF2NO2 — CID 134632963

IUPACethyl 2-[3-(chloromethyl)-5-cyano-4-(difluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(C#N)c(C(F)F)c(CCl)c1
InChIInChI=1S/C13H12ClF2NO2/c1-2-19-11(18)5-8-3-9(6-14)12(13(15)16)10(4-8)7-17/h3-4,13H,2,5-6H2,1H3
InChIKeyFLQWUBOZAXOZBH-UHFFFAOYSA-N
MW287.69 g/mol
LogP3.34
Rot. Bonds5

About ethyl 2-[3-(chloromethyl)-5-cyano-4-(difluoromethyl)phenyl]acetate

ethyl 2-[3-(chloromethyl)-5-cyano-4-(difluoromethyl)phenyl]acetate (PubChem CID 134632963) has the molecular formula C13H12ClF2NO2 and a molecular weight of 287.69 g/mol. Its IUPAC name is ethyl 2-[3-(chloromethyl)-5-cyano-4-(difluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(chloromethyl)-5-cyano-4-(difluoromethyl)phenyl]acetate
PubChem CID134632963
Molecular FormulaC13H12ClF2NO2
Molecular Weight287.69 g/mol
Exact Mass287.05
IUPAC Nameethyl 2-[3-(chloromethyl)-5-cyano-4-(difluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(C#N)c(C(F)F)c(CCl)c1
InChIInChI=1S/C13H12ClF2NO2/c1-2-19-11(18)5-8-3-9(6-14)12(13(15)16)10(4-8)7-17/h3-4,13H,2,5-6H2,1H3
InChIKeyFLQWUBOZAXOZBH-UHFFFAOYSA-N
XLogP3.34
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.69
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate
CID 134655597
ethyl 5-(chloromethyl)-3-cyano-2-(difluoromethyl)benzoate
CID 134651196
ethyl 2-[4-(chloromethyl)-2-cyano-3-(difluoromethyl)phenyl]acetate
CID 134633310
ethyl 2-(3-cyano-5-ethyl-4-hydroxyphenyl)acetate
CID 134614611
ethyl 2-[3-cyano-2-(difluoromethyl)-5-nitrophenyl]acetate
CID 134654006
ethyl 2-[3-cyano-5-(difluoromethyl)-4-(trifluoromethyl)phenyl]acetate
CID 134654811
ethyl 2-[3-(aminomethyl)-5-cyano-4-fluorophenyl]acetate
CID 134652233
ethyl 2-(3-chloro-5-cyano-4-fluorophenyl)acetate
CID 134655085
ethyl 2-[3-cyano-5-ethyl-4-(hydroxymethyl)phenyl]acetate
CID 134614616
ethyl 2-[4-(aminomethyl)-3-cyano-5-ethylphenyl]acetate
CID 134652047
ethyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate
CID 134614746
ethyl 2-[2-(chloromethyl)-4-cyano-5-fluorophenyl]acetate
CID 134632088

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(chloromethyl)-5-cyano-4-(difluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[3-(chloromethyl)-5-cyano-4-(difluoromethyl)phenyl]acetate (CID 134632963) is ethyl 2-[3-(chloromethyl)-5-cyano-4-(difluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-(chloromethyl)-5-cyano-4-(difluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[3-(chloromethyl)-5-cyano-4-(difluoromethyl)phenyl]acetate is CCOC(=O)Cc1cc(C#N)c(C(F)F)c(CCl)c1.
What is the InChIKey of ethyl 2-[3-(chloromethyl)-5-cyano-4-(difluoromethyl)phenyl]acetate?
The InChIKey is FLQWUBOZAXOZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF2NO2/c1-2-19-11(18)5-8-3-9(6-14)12(13(15)16)10(4-8)7-17/h3-4,13H,2,5-6H2,1H3.
What are the key properties of ethyl 2-[3-(chloromethyl)-5-cyano-4-(difluoromethyl)phenyl]acetate?
ethyl 2-[3-(chloromethyl)-5-cyano-4-(difluoromethyl)phenyl]acetate has a molecular weight of 287.69 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(chloromethyl)-5-cyano-4-(difluoromethyl)phenyl]acetate is sourced from PubChem (CID 134632963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).