ethyl 3-(chloromethyl)-4-cyano-5-(trifluoromethoxy)benzoate

C12H9ClF3NO3 — CID 134651258

IUPACethyl 3-(chloromethyl)-4-cyano-5-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1cc(CCl)c(C#N)c(OC(F)(F)F)c1
InChIInChI=1S/C12H9ClF3NO3/c1-2-19-11(18)7-3-8(5-13)9(6-17)10(4-7)20-12(14,15)16/h3-4H,2,5H2,1H3
InChIKeyFEWRGEFGSIQLDM-UHFFFAOYSA-N
MW307.66 g/mol
LogP3.37
Rot. Bonds4

About ethyl 3-(chloromethyl)-4-cyano-5-(trifluoromethoxy)benzoate

ethyl 3-(chloromethyl)-4-cyano-5-(trifluoromethoxy)benzoate (PubChem CID 134651258) has the molecular formula C12H9ClF3NO3 and a molecular weight of 307.66 g/mol. Its IUPAC name is ethyl 3-(chloromethyl)-4-cyano-5-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Nameethyl 3-(chloromethyl)-4-cyano-5-(trifluoromethoxy)benzoate
PubChem CID134651258
Molecular FormulaC12H9ClF3NO3
Molecular Weight307.66 g/mol
Exact Mass307.02
IUPAC Nameethyl 3-(chloromethyl)-4-cyano-5-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1cc(CCl)c(C#N)c(OC(F)(F)F)c1
InChIInChI=1S/C12H9ClF3NO3/c1-2-19-11(18)7-3-8(5-13)9(6-17)10(4-7)20-12(14,15)16/h3-4H,2,5H2,1H3
InChIKeyFEWRGEFGSIQLDM-UHFFFAOYSA-N
XLogP3.37
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.66
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-chloro-4-cyano-5-(trifluoromethoxy)benzoate
CID 134651083
ethyl 4-cyano-3-hydroxy-5-(trifluoromethoxy)benzoate
CID 134645461
ethyl 3-(chloromethyl)-4-cyano-5-(difluoromethoxy)benzoate
CID 134651155
ethyl 3-(chloromethyl)-4-cyano-5-fluorobenzoate
CID 131572689
ethyl 2-(chloromethyl)-4-cyano-5-(trifluoromethoxy)benzoate
CID 134651248
ethyl 3-(chloromethyl)-4-cyano-5-(difluoromethyl)benzoate
CID 134651184
ethyl 2-cyano-6-ethyl-3-(trifluoromethoxy)benzoate
CID 134614915
ethyl 2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoate
CID 134645499
ethyl 4-chloro-3-(chloromethyl)-5-cyanobenzoate
CID 131265762
ethyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate
CID 134642214
ethyl 4-(2-cyanoethyl)-3-(trifluoromethoxy)benzoate
CID 134643745
2-[5-(chloromethyl)-2-cyano-3-(trifluoromethoxy)phenyl]acetic acid
CID 134629917

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(chloromethyl)-4-cyano-5-(trifluoromethoxy)benzoate?
The IUPAC name of ethyl 3-(chloromethyl)-4-cyano-5-(trifluoromethoxy)benzoate (CID 134651258) is ethyl 3-(chloromethyl)-4-cyano-5-(trifluoromethoxy)benzoate.
What is the SMILES notation for ethyl 3-(chloromethyl)-4-cyano-5-(trifluoromethoxy)benzoate?
The canonical SMILES for ethyl 3-(chloromethyl)-4-cyano-5-(trifluoromethoxy)benzoate is CCOC(=O)c1cc(CCl)c(C#N)c(OC(F)(F)F)c1.
What is the InChIKey of ethyl 3-(chloromethyl)-4-cyano-5-(trifluoromethoxy)benzoate?
The InChIKey is FEWRGEFGSIQLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3NO3/c1-2-19-11(18)7-3-8(5-13)9(6-17)10(4-7)20-12(14,15)16/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 3-(chloromethyl)-4-cyano-5-(trifluoromethoxy)benzoate?
ethyl 3-(chloromethyl)-4-cyano-5-(trifluoromethoxy)benzoate has a molecular weight of 307.66 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(chloromethyl)-4-cyano-5-(trifluoromethoxy)benzoate is sourced from PubChem (CID 134651258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).