ethyl 2-[3-cyano-4-(hydroxymethyl)-5-(trifluoromethyl)phenyl]acetate

C13H12F3NO3 — CID 134654694

IUPACethyl 2-[3-cyano-4-(hydroxymethyl)-5-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(C#N)c(CO)c(C(F)(F)F)c1
InChIInChI=1S/C13H12F3NO3/c1-2-20-12(19)5-8-3-9(6-17)10(7-18)11(4-8)13(14,15)16/h3-4,18H,2,5,7H2,1H3
InChIKeyDVVJJZBNOTUGPD-UHFFFAOYSA-N
MW287.24 g/mol
LogP2.17
Rot. Bonds4

About ethyl 2-[3-cyano-4-(hydroxymethyl)-5-(trifluoromethyl)phenyl]acetate

ethyl 2-[3-cyano-4-(hydroxymethyl)-5-(trifluoromethyl)phenyl]acetate (PubChem CID 134654694) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is ethyl 2-[3-cyano-4-(hydroxymethyl)-5-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-cyano-4-(hydroxymethyl)-5-(trifluoromethyl)phenyl]acetate
PubChem CID134654694
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Nameethyl 2-[3-cyano-4-(hydroxymethyl)-5-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(C#N)c(CO)c(C(F)(F)F)c1
InChIInChI=1S/C13H12F3NO3/c1-2-20-12(19)5-8-3-9(6-17)10(7-18)11(4-8)13(14,15)16/h3-4,18H,2,5,7H2,1H3
InChIKeyDVVJJZBNOTUGPD-UHFFFAOYSA-N
XLogP2.17
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[4-(bromomethyl)-2-cyano-6-(trifluoromethyl)phenyl]acetate
CID 134652998
ethyl 2-[3-cyano-5-ethyl-4-(hydroxymethyl)phenyl]acetate
CID 134614616
ethyl 2-[3-cyano-4-(trifluoromethyl)phenyl]acetate
CID 134654120
methyl 2-[4-(aminomethyl)-3-cyano-5-(trifluoromethyl)phenyl]acetate
CID 134635188
ethyl 2-[3-cyano-5-(difluoromethyl)-4-(trifluoromethyl)phenyl]acetate
CID 134654811
ethyl 2-[2-cyano-4-methyl-5-(trifluoromethyl)phenyl]acetate
CID 134632215
ethyl 2-[4-(aminomethyl)-3-cyano-5-ethylphenyl]acetate
CID 134652047
ethyl 2-[4-(aminomethyl)-3-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134654917
ethyl 2-[2-cyano-6-sulfanyl-4-(trifluoromethyl)phenyl]acetate
CID 134654176
ethyl 2-[2-cyano-4-ethyl-6-(hydroxymethyl)phenyl]acetate
CID 134615004
ethyl 2-[4-(aminomethyl)-3-cyano-5-hydroxyphenyl]acetate
CID 134652257
ethyl 2-[3-cyano-4-fluoro-5-(trifluoromethoxy)phenyl]acetate
CID 134653977

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-cyano-4-(hydroxymethyl)-5-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[3-cyano-4-(hydroxymethyl)-5-(trifluoromethyl)phenyl]acetate (CID 134654694) is ethyl 2-[3-cyano-4-(hydroxymethyl)-5-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-cyano-4-(hydroxymethyl)-5-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[3-cyano-4-(hydroxymethyl)-5-(trifluoromethyl)phenyl]acetate is CCOC(=O)Cc1cc(C#N)c(CO)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[3-cyano-4-(hydroxymethyl)-5-(trifluoromethyl)phenyl]acetate?
The InChIKey is DVVJJZBNOTUGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3/c1-2-20-12(19)5-8-3-9(6-17)10(7-18)11(4-8)13(14,15)16/h3-4,18H,2,5,7H2,1H3.
What are the key properties of ethyl 2-[3-cyano-4-(hydroxymethyl)-5-(trifluoromethyl)phenyl]acetate?
ethyl 2-[3-cyano-4-(hydroxymethyl)-5-(trifluoromethyl)phenyl]acetate has a molecular weight of 287.24 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-cyano-4-(hydroxymethyl)-5-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 134654694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).