ethyl 2-[2-(bromomethyl)-4-cyano-3-(trifluoromethoxy)phenyl]acetate

C13H11BrF3NO3 — CID 134652983

IUPACethyl 2-[2-(bromomethyl)-4-cyano-3-(trifluoromethoxy)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C#N)c(OC(F)(F)F)c1CBr
InChIInChI=1S/C13H11BrF3NO3/c1-2-20-11(19)5-8-3-4-9(7-18)12(10(8)6-14)21-13(15,16)17/h3-4H,2,5-6H2,1H3
InChIKeyWWMHHOUTNONZCZ-UHFFFAOYSA-N
MW366.13 g/mol
LogP3.46
Rot. Bonds5

About ethyl 2-[2-(bromomethyl)-4-cyano-3-(trifluoromethoxy)phenyl]acetate

ethyl 2-[2-(bromomethyl)-4-cyano-3-(trifluoromethoxy)phenyl]acetate (PubChem CID 134652983) has the molecular formula C13H11BrF3NO3 and a molecular weight of 366.13 g/mol. Its IUPAC name is ethyl 2-[2-(bromomethyl)-4-cyano-3-(trifluoromethoxy)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(bromomethyl)-4-cyano-3-(trifluoromethoxy)phenyl]acetate
PubChem CID134652983
Molecular FormulaC13H11BrF3NO3
Molecular Weight366.13 g/mol
Exact Mass364.99
IUPAC Nameethyl 2-[2-(bromomethyl)-4-cyano-3-(trifluoromethoxy)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C#N)c(OC(F)(F)F)c1CBr
InChIInChI=1S/C13H11BrF3NO3/c1-2-20-11(19)5-8-3-4-9(7-18)12(10(8)6-14)21-13(15,16)17/h3-4H,2,5-6H2,1H3
InChIKeyWWMHHOUTNONZCZ-UHFFFAOYSA-N
XLogP3.46
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.13
LogP ≤ 53.46
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 2-[4-cyano-2-hydroxy-3-(trifluoromethoxy)phenyl]acetate
CID 134655659
ethyl 2-[3-cyano-6-iodo-2-(trifluoromethoxy)phenyl]acetate
CID 134654199
ethyl 2-[4-cyano-2-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate
CID 134653381
ethyl 2-[2-(bromomethyl)-4-cyano-3-(difluoromethyl)phenyl]acetate
CID 134652805
ethyl 2-[6-(bromomethyl)-3-cyano-2-(trifluoromethyl)phenyl]acetate
CID 134653010
2-[3-cyano-6-ethyl-2-(trifluoromethoxy)phenyl]acetic acid
CID 135743047
ethyl 2-[2-(bromomethyl)-6-cyano-4-(trifluoromethoxy)phenyl]acetate
CID 134652987
ethyl 2-[3-cyano-5-hydroxy-2-(trifluoromethoxy)phenyl]acetate
CID 134654219
ethyl 2-(4-cyanonaphthalen-1-yl)acetate
CID 72942952
ethyl 2-[2-chloro-3-cyano-6-(trifluoromethoxy)phenyl]acetate
CID 134653312
ethyl 2-[2-(aminomethyl)-3-cyano-6-(trifluoromethoxy)phenyl]acetate
CID 134652353
ethyl 2-[4-chloro-2-cyano-3-(trifluoromethoxy)phenyl]acetate
CID 134653354

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(bromomethyl)-4-cyano-3-(trifluoromethoxy)phenyl]acetate?
The IUPAC name of ethyl 2-[2-(bromomethyl)-4-cyano-3-(trifluoromethoxy)phenyl]acetate (CID 134652983) is ethyl 2-[2-(bromomethyl)-4-cyano-3-(trifluoromethoxy)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-(bromomethyl)-4-cyano-3-(trifluoromethoxy)phenyl]acetate?
The canonical SMILES for ethyl 2-[2-(bromomethyl)-4-cyano-3-(trifluoromethoxy)phenyl]acetate is CCOC(=O)Cc1ccc(C#N)c(OC(F)(F)F)c1CBr.
What is the InChIKey of ethyl 2-[2-(bromomethyl)-4-cyano-3-(trifluoromethoxy)phenyl]acetate?
The InChIKey is WWMHHOUTNONZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3NO3/c1-2-20-11(19)5-8-3-4-9(7-18)12(10(8)6-14)21-13(15,16)17/h3-4H,2,5-6H2,1H3.
What are the key properties of ethyl 2-[2-(bromomethyl)-4-cyano-3-(trifluoromethoxy)phenyl]acetate?
ethyl 2-[2-(bromomethyl)-4-cyano-3-(trifluoromethoxy)phenyl]acetate has a molecular weight of 366.13 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(bromomethyl)-4-cyano-3-(trifluoromethoxy)phenyl]acetate is sourced from PubChem (CID 134652983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).