ethyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate

C12H10F3NO4 — CID 134642214

IUPACethyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1cc(CO)cc(OC(F)(F)F)c1C#N
InChIInChI=1S/C12H10F3NO4/c1-2-19-11(18)8-3-7(6-17)4-10(9(8)5-16)20-12(13,14)15/h3-4,17H,2,6H2,1H3
InChIKeyDMZJMCRQFSBVFV-UHFFFAOYSA-N
MW289.21 g/mol
LogP2.13
Rot. Bonds4

About ethyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate

ethyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate (PubChem CID 134642214) has the molecular formula C12H10F3NO4 and a molecular weight of 289.21 g/mol. Its IUPAC name is ethyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Nameethyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate
PubChem CID134642214
Molecular FormulaC12H10F3NO4
Molecular Weight289.21 g/mol
Exact Mass289.06
IUPAC Nameethyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1cc(CO)cc(OC(F)(F)F)c1C#N
InChIInChI=1S/C12H10F3NO4/c1-2-19-11(18)8-3-7(6-17)4-10(9(8)5-16)20-12(13,14)15/h3-4,17H,2,6H2,1H3
InChIKeyDMZJMCRQFSBVFV-UHFFFAOYSA-N
XLogP2.13
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate
CID 134647582
ethyl 2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoate
CID 134645499
ethyl 4-cyano-3-hydroxy-5-(trifluoromethoxy)benzoate
CID 134645461
ethyl 2-cyano-3-fluoro-4-(trifluoromethoxy)benzoate
CID 134641655
ethyl 3-chloro-4-cyano-5-(trifluoromethoxy)benzoate
CID 134651083
ethyl 2-cyano-4-hydroxy-5-(trifluoromethoxy)benzoate
CID 134644581
ethyl 3-(chloromethyl)-4-cyano-5-(trifluoromethoxy)benzoate
CID 134651258
ethyl 5-chloro-2-cyano-4-(trifluoromethoxy)benzoate
CID 134651094
ethyl 4-chloro-2-cyano-5-(trifluoromethoxy)benzoate
CID 134651088
ethyl 5-cyano-2-sulfanyl-4-(trifluoromethoxy)benzoate
CID 134643367
ethyl 3-cyano-4-methyl-2-(trifluoromethoxy)benzoate
CID 134633042
ethyl 4-cyano-5-(difluoromethyl)-2-(trifluoromethoxy)benzoate
CID 134643660

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate?
The IUPAC name of ethyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate (CID 134642214) is ethyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate.
What is the SMILES notation for ethyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate?
The canonical SMILES for ethyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate is CCOC(=O)c1cc(CO)cc(OC(F)(F)F)c1C#N.
What is the InChIKey of ethyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate?
The InChIKey is DMZJMCRQFSBVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO4/c1-2-19-11(18)8-3-7(6-17)4-10(9(8)5-16)20-12(13,14)15/h3-4,17H,2,6H2,1H3.
What are the key properties of ethyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate?
ethyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate has a molecular weight of 289.21 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate is sourced from PubChem (CID 134642214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).