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

C13H11ClF3NO2 — CID 134633311

IUPACethyl 2-[4-(chloromethyl)-2-cyano-3-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(CCl)c(C(F)(F)F)c1C#N
InChIInChI=1S/C13H11ClF3NO2/c1-2-20-11(19)5-8-3-4-9(6-14)12(10(8)7-18)13(15,16)17/h3-4H,2,5-6H2,1H3
InChIKeyBFLBOAWAUZIBFK-UHFFFAOYSA-N
MW305.68 g/mol
LogP3.42
Rot. Bonds4

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

ethyl 2-[4-(chloromethyl)-2-cyano-3-(trifluoromethyl)phenyl]acetate (PubChem CID 134633311) has the molecular formula C13H11ClF3NO2 and a molecular weight of 305.68 g/mol. Its IUPAC name is ethyl 2-[4-(chloromethyl)-2-cyano-3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(chloromethyl)-2-cyano-3-(trifluoromethyl)phenyl]acetate
PubChem CID134633311
Molecular FormulaC13H11ClF3NO2
Molecular Weight305.68 g/mol
Exact Mass305.04
IUPAC Nameethyl 2-[4-(chloromethyl)-2-cyano-3-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(CCl)c(C(F)(F)F)c1C#N
InChIInChI=1S/C13H11ClF3NO2/c1-2-20-11(19)5-8-3-4-9(6-14)12(10(8)7-18)13(15,16)17/h3-4H,2,5-6H2,1H3
InChIKeyBFLBOAWAUZIBFK-UHFFFAOYSA-N
XLogP3.42
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.68
LogP ≤ 53.42
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-[2-cyano-4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]acetate
CID 134655342
ethyl 2-[3-cyano-4-sulfanyl-2-(trifluoromethyl)phenyl]acetate
CID 134654648
ethyl 2-[4-(chloromethyl)-2-cyano-3-(difluoromethyl)phenyl]acetate
CID 134633310
ethyl 2-[2-cyano-3-hydroxy-4-(trifluoromethyl)phenyl]acetate
CID 134654225
ethyl 2-[2-(chloromethyl)-3-cyano-4-sulfanylphenyl]acetate
CID 134640322
ethyl 2-[3-(aminomethyl)-2-cyano-4-(trifluoromethyl)phenyl]acetate
CID 134652362
ethyl 2-[6-chloro-3-(chloromethyl)-2-cyanophenyl]acetate
CID 134653059
ethyl 2-[4-chloro-2-cyano-3-(trifluoromethoxy)phenyl]acetate
CID 134653354
ethyl 2-(3-cyano-2-fluoro-4-hydroxyphenyl)acetate
CID 134654362
ethyl 2-[3-cyano-2-(trifluoromethyl)-4-pyridinyl]acetate
CID 133097243
ethyl 2-[3-chloro-2-cyano-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134654874
ethyl 2-[2-cyano-4-(hydroxymethyl)-3-methylphenyl]acetate
CID 134632197

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(chloromethyl)-2-cyano-3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[4-(chloromethyl)-2-cyano-3-(trifluoromethyl)phenyl]acetate (CID 134633311) is ethyl 2-[4-(chloromethyl)-2-cyano-3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-(chloromethyl)-2-cyano-3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[4-(chloromethyl)-2-cyano-3-(trifluoromethyl)phenyl]acetate is CCOC(=O)Cc1ccc(CCl)c(C(F)(F)F)c1C#N.
What is the InChIKey of ethyl 2-[4-(chloromethyl)-2-cyano-3-(trifluoromethyl)phenyl]acetate?
The InChIKey is BFLBOAWAUZIBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3NO2/c1-2-20-11(19)5-8-3-4-9(6-14)12(10(8)7-18)13(15,16)17/h3-4H,2,5-6H2,1H3.
What are the key properties of ethyl 2-[4-(chloromethyl)-2-cyano-3-(trifluoromethyl)phenyl]acetate?
ethyl 2-[4-(chloromethyl)-2-cyano-3-(trifluoromethyl)phenyl]acetate has a molecular weight of 305.68 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(chloromethyl)-2-cyano-3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 134633311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).