ethyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate

C12H11ClFNO2 — CID 134655597

IUPACethyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate
SMILESCCOC(=O)Cc1cc(CCl)cc(C#N)c1F
InChIInChI=1S/C12H11ClFNO2/c1-2-17-11(16)5-9-3-8(6-13)4-10(7-15)12(9)14/h3-4H,2,5-6H2,1H3
InChIKeyCXXOEOGTZAUJGS-UHFFFAOYSA-N
MW255.68 g/mol
LogP2.54
Rot. Bonds4

About ethyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate

ethyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate (PubChem CID 134655597) has the molecular formula C12H11ClFNO2 and a molecular weight of 255.68 g/mol. Its IUPAC name is ethyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate
PubChem CID134655597
Molecular FormulaC12H11ClFNO2
Molecular Weight255.68 g/mol
Exact Mass255.05
IUPAC Nameethyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate
SMILESCCOC(=O)Cc1cc(CCl)cc(C#N)c1F
InChIInChI=1S/C12H11ClFNO2/c1-2-17-11(16)5-9-3-8(6-13)4-10(7-15)12(9)14/h3-4H,2,5-6H2,1H3
InChIKeyCXXOEOGTZAUJGS-UHFFFAOYSA-N
XLogP2.54
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.68
LogP ≤ 52.54
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

methyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate
CID 131413123
ethyl 2-[3-(aminomethyl)-5-cyano-4-fluorophenyl]acetate
CID 134652233
ethyl 2-(3-chloro-5-cyano-4-fluorophenyl)acetate
CID 134655085
ethyl 2-[2-(chloromethyl)-4-cyano-5-fluorophenyl]acetate
CID 134632088
ethyl 2-[3-cyano-4-fluoro-5-(trifluoromethoxy)phenyl]acetate
CID 134653977
ethyl 2-[3-(chloromethyl)-5-cyano-4-(difluoromethyl)phenyl]acetate
CID 134632963
ethyl 2-(3-cyano-2-fluorophenyl)acetate
CID 134652102
ethyl 2-[4-chloro-5-(chloromethyl)-2-cyanophenyl]acetate
CID 134653053
ethyl 2-(3-cyano-5-ethyl-2-hydroxyphenyl)acetate
CID 134614627
ethyl 2-[2-(chloromethyl)-4-cyano-5-ethylphenyl]acetate
CID 134615139
ethyl 2-[2-(chloromethyl)-5-cyano-4-hydroxyphenyl]acetate
CID 134653831
ethyl 2-[4-(chloromethyl)-2,6-difluorophenyl]acetate
CID 171020029

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate?
The IUPAC name of ethyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate (CID 134655597) is ethyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate.
What is the SMILES notation for ethyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate?
The canonical SMILES for ethyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate is CCOC(=O)Cc1cc(CCl)cc(C#N)c1F.
What is the InChIKey of ethyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate?
The InChIKey is CXXOEOGTZAUJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO2/c1-2-17-11(16)5-9-3-8(6-13)4-10(7-15)12(9)14/h3-4H,2,5-6H2,1H3.
What are the key properties of ethyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate?
ethyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate has a molecular weight of 255.68 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate is sourced from PubChem (CID 134655597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).