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

C13H12F3NO3 — CID 134655342

IUPACethyl 2-[2-cyano-4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(CO)c(C(F)(F)F)c1C#N
InChIInChI=1S/C13H12F3NO3/c1-2-20-11(19)5-8-3-4-9(7-18)12(10(8)6-17)13(14,15)16/h3-4,18H,2,5,7H2,1H3
InChIKeyCUXVEPYFDRVJON-UHFFFAOYSA-N
MW287.24 g/mol
LogP2.17
Rot. Bonds4

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

ethyl 2-[2-cyano-4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]acetate (PubChem CID 134655342) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is ethyl 2-[2-cyano-4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-cyano-4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]acetate
PubChem CID134655342
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Nameethyl 2-[2-cyano-4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(CO)c(C(F)(F)F)c1C#N
InChIInChI=1S/C13H12F3NO3/c1-2-20-11(19)5-8-3-4-9(7-18)12(10(8)6-17)13(14,15)16/h3-4,18H,2,5,7H2,1H3
InChIKeyCUXVEPYFDRVJON-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-(chloromethyl)-2-cyano-3-(trifluoromethyl)phenyl]acetate
CID 134633311
ethyl 2-[3-cyano-4-sulfanyl-2-(trifluoromethyl)phenyl]acetate
CID 134654648
ethyl 2-[2-cyano-4-(hydroxymethyl)-3-methylphenyl]acetate
CID 134632197
ethyl 2-[2-cyano-3-hydroxy-4-(trifluoromethyl)phenyl]acetate
CID 134654225
ethyl 2-[3-cyano-2-(trifluoromethyl)-4-pyridinyl]acetate
CID 133097243
ethyl 2-[3-(aminomethyl)-2-cyano-4-(trifluoromethyl)phenyl]acetate
CID 134652362
ethyl 2-[2-cyano-3-ethyl-6-(hydroxymethyl)phenyl]acetate
CID 134615079
ethyl 2-(3-cyano-2-fluoro-4-hydroxyphenyl)acetate
CID 134654362
ethyl 2-[2-cyano-3-(difluoromethyl)-6-(hydroxymethyl)phenyl]acetate
CID 134653748
ethyl 2-(2-cyano-3-fluoro-4-methoxyphenyl)acetate
CID 134653984
ethyl 2-[4-chloro-2-cyano-3-(trifluoromethoxy)phenyl]acetate
CID 134653354
ethyl 2-[3-bromo-2-cyano-4-(trifluoromethoxy)phenyl]acetate
CID 134652711

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-cyano-4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[2-cyano-4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]acetate (CID 134655342) is ethyl 2-[2-cyano-4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-cyano-4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[2-cyano-4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]acetate is CCOC(=O)Cc1ccc(CO)c(C(F)(F)F)c1C#N.
What is the InChIKey of ethyl 2-[2-cyano-4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]acetate?
The InChIKey is CUXVEPYFDRVJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3/c1-2-20-11(19)5-8-3-4-9(7-18)12(10(8)6-17)13(14,15)16/h3-4,18H,2,5,7H2,1H3.
What are the key properties of ethyl 2-[2-cyano-4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]acetate?
ethyl 2-[2-cyano-4-(hydroxymethyl)-3-(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-[2-cyano-4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 134655342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).