ethyl 5-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate

C12H9ClF3NO2 — CID 134651357

IUPACethyl 5-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(CCl)c(C#N)cc1C(F)(F)F
InChIInChI=1S/C12H9ClF3NO2/c1-2-19-11(18)9-3-7(5-13)8(6-17)4-10(9)12(14,15)16/h3-4H,2,5H2,1H3
InChIKeyILSYBKXZTLCSCN-UHFFFAOYSA-N
MW291.66 g/mol
LogP3.49
Rot. Bonds3

About ethyl 5-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate

ethyl 5-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate (PubChem CID 134651357) has the molecular formula C12H9ClF3NO2 and a molecular weight of 291.66 g/mol. Its IUPAC name is ethyl 5-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 5-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate
PubChem CID134651357
Molecular FormulaC12H9ClF3NO2
Molecular Weight291.66 g/mol
Exact Mass291.03
IUPAC Nameethyl 5-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(CCl)c(C#N)cc1C(F)(F)F
InChIInChI=1S/C12H9ClF3NO2/c1-2-19-11(18)9-3-7(5-13)8(6-17)4-10(9)12(14,15)16/h3-4H,2,5H2,1H3
InChIKeyILSYBKXZTLCSCN-UHFFFAOYSA-N
XLogP3.49
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.66
LogP ≤ 53.49
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-cyano-5-ethyl-4-(trifluoromethyl)benzoate
CID 134643658
ethyl 5-(chloromethyl)-4-cyano-2-hydroxybenzoate
CID 131458672
ethyl 4-cyano-5-methoxy-2-(trifluoromethyl)benzoate
CID 134640970
ethyl 2-cyano-4-ethyl-5-(trifluoromethyl)benzoate
CID 134643656
methyl 5-(aminomethyl)-4-cyano-2-(trifluoromethyl)benzoate
CID 134645755
methyl 5-(chloromethyl)-2-cyano-4-(trifluoromethyl)benzoate
CID 134646488
ethyl 4-cyano-2-methyl-5-(trifluoromethyl)benzoate
CID 134633384
ethyl 2-(chloromethyl)-4-cyano-5-(trifluoromethoxy)benzoate
CID 134651248
ethyl 5-cyano-2-fluoro-4-(trifluoromethyl)benzoate
CID 134644132
2-(chloromethyl)-5-methyl-4-(trifluoromethyl)benzonitrile
CID 171024632
ethyl 2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)benzoate
CID 134641692
ethyl 5-chloro-4-(chloromethyl)-2-cyanobenzoate
CID 131265765

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 5-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate (CID 134651357) is ethyl 5-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 5-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 5-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate is CCOC(=O)c1cc(CCl)c(C#N)cc1C(F)(F)F.
What is the InChIKey of ethyl 5-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate?
The InChIKey is ILSYBKXZTLCSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3NO2/c1-2-19-11(18)9-3-7(5-13)8(6-17)4-10(9)12(14,15)16/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 5-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate?
ethyl 5-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate has a molecular weight of 291.66 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 134651357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).