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

C12H10ClF2NO3 — CID 134651155

IUPACethyl 3-(chloromethyl)-4-cyano-5-(difluoromethoxy)benzoate
SMILESCCOC(=O)c1cc(CCl)c(C#N)c(OC(F)F)c1
InChIInChI=1S/C12H10ClF2NO3/c1-2-18-11(17)7-3-8(5-13)9(6-16)10(4-7)19-12(14)15/h3-4,12H,2,5H2,1H3
InChIKeyAEPYNNBQPLROBJ-UHFFFAOYSA-N
MW289.67 g/mol
LogP3.08
Rot. Bonds5

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

ethyl 3-(chloromethyl)-4-cyano-5-(difluoromethoxy)benzoate (PubChem CID 134651155) has the molecular formula C12H10ClF2NO3 and a molecular weight of 289.67 g/mol. Its IUPAC name is ethyl 3-(chloromethyl)-4-cyano-5-(difluoromethoxy)benzoate.

Molecular Properties

Compound Nameethyl 3-(chloromethyl)-4-cyano-5-(difluoromethoxy)benzoate
PubChem CID134651155
Molecular FormulaC12H10ClF2NO3
Molecular Weight289.67 g/mol
Exact Mass289.03
IUPAC Nameethyl 3-(chloromethyl)-4-cyano-5-(difluoromethoxy)benzoate
SMILESCCOC(=O)c1cc(CCl)c(C#N)c(OC(F)F)c1
InChIInChI=1S/C12H10ClF2NO3/c1-2-18-11(17)7-3-8(5-13)9(6-16)10(4-7)19-12(14)15/h3-4,12H,2,5H2,1H3
InChIKeyAEPYNNBQPLROBJ-UHFFFAOYSA-N
XLogP3.08
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.67
LogP ≤ 53.08
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-(chloromethyl)-4-cyano-5-(trifluoromethoxy)benzoate
CID 134651258
ethyl 3-(chloromethyl)-4-cyano-5-(difluoromethyl)benzoate
CID 134651184
ethyl 3-(chloromethyl)-4-cyano-5-fluorobenzoate
CID 131572689
ethyl 4-cyano-3-(difluoromethoxy)-5-(trifluoromethyl)benzoate
CID 134642305
ethyl 3-cyano-5-(difluoromethoxy)-4-fluorobenzoate
CID 134651458
ethyl 2-(chloromethyl)-4-cyano-6-(difluoromethoxy)benzoate
CID 134650442
ethyl 3-cyano-5-(difluoromethoxy)-4-(hydroxymethyl)benzoate
CID 134651607
ethyl 3-(bromomethyl)-5-(difluoromethoxy)-4-methylbenzoate
CID 171017068
ethyl 2-[2-cyano-3-(difluoromethoxy)-5-hydroxyphenyl]acetate
CID 134654612
ethyl 4-chloro-3-(chloromethyl)-5-cyanobenzoate
CID 131265762
ethyl 4-(chloromethyl)-2-(difluoromethoxy)-5-methylbenzoate
CID 171020023
ethyl 4-bromo-3-chloro-5-(difluoromethoxy)benzoate
CID 171006694

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(chloromethyl)-4-cyano-5-(difluoromethoxy)benzoate?
The IUPAC name of ethyl 3-(chloromethyl)-4-cyano-5-(difluoromethoxy)benzoate (CID 134651155) is ethyl 3-(chloromethyl)-4-cyano-5-(difluoromethoxy)benzoate.
What is the SMILES notation for ethyl 3-(chloromethyl)-4-cyano-5-(difluoromethoxy)benzoate?
The canonical SMILES for ethyl 3-(chloromethyl)-4-cyano-5-(difluoromethoxy)benzoate is CCOC(=O)c1cc(CCl)c(C#N)c(OC(F)F)c1.
What is the InChIKey of ethyl 3-(chloromethyl)-4-cyano-5-(difluoromethoxy)benzoate?
The InChIKey is AEPYNNBQPLROBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF2NO3/c1-2-18-11(17)7-3-8(5-13)9(6-16)10(4-7)19-12(14)15/h3-4,12H,2,5H2,1H3.
What are the key properties of ethyl 3-(chloromethyl)-4-cyano-5-(difluoromethoxy)benzoate?
ethyl 3-(chloromethyl)-4-cyano-5-(difluoromethoxy)benzoate has a molecular weight of 289.67 g/mol, XLogP of 3.08, 5 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-(difluoromethoxy)benzoate is sourced from PubChem (CID 134651155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).