ethyl 2-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2-hydroxyacetate

C13H16F3NO3 — CID 117108849

IUPACethyl 2-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1cc(C(F)(F)F)ccc1N(C)C
InChIInChI=1S/C13H16F3NO3/c1-4-20-12(19)11(18)9-7-8(13(14,15)16)5-6-10(9)17(2)3/h5-7,11,18H,4H2,1-3H3
InChIKeyZIUZEOQSHRKKSR-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.37
Rot. Bonds4

About ethyl 2-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2-hydroxyacetate

ethyl 2-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2-hydroxyacetate (PubChem CID 117108849) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is ethyl 2-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2-hydroxyacetate
PubChem CID117108849
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Nameethyl 2-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1cc(C(F)(F)F)ccc1N(C)C
InChIInChI=1S/C13H16F3NO3/c1-4-20-12(19)11(18)9-7-8(13(14,15)16)5-6-10(9)17(2)3/h5-7,11,18H,4H2,1-3H3
InChIKeyZIUZEOQSHRKKSR-UHFFFAOYSA-N
XLogP2.37
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-hydroxy-2-[2-hydroxy-4-(trifluoromethyl)phenyl]acetate
CID 117414481
ethyl 2-[2-(dimethylamino)-4-fluorophenyl]-2-hydroxyacetate
CID 117108833
ethyl 2-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]-2-hydroxyacetate
CID 117439261
ethyl 2-(dibromomethyl)-4-(trifluoromethyl)benzoate
CID 69434080
ethyl 2-[4-bromo-2-(trifluoromethyl)phenyl]-2-hydroxyacetate
CID 117108846
ethyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate
CID 171228454
2-amino-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]pentanamide
CID 119832122
ethyl 2-[2-chloro-N-methyl-4-(trifluoromethyl)anilino]acetate
CID 91410981
methyl 2-[2-chloro-5-(trifluoromethyl)phenyl]-2-hydroxyacetate
CID 117424988
ethyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171208871
ethyl 2-(1-chloro-2-oxopropyl)-4-(trifluoromethyl)benzoate
CID 134644953
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2-(4-ethoxyphenyl)acetamide
CID 112766844

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2-hydroxyacetate?
The IUPAC name of ethyl 2-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2-hydroxyacetate (CID 117108849) is ethyl 2-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2-hydroxyacetate?
The canonical SMILES for ethyl 2-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2-hydroxyacetate is CCOC(=O)C(O)c1cc(C(F)(F)F)ccc1N(C)C.
What is the InChIKey of ethyl 2-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2-hydroxyacetate?
The InChIKey is ZIUZEOQSHRKKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3/c1-4-20-12(19)11(18)9-7-8(13(14,15)16)5-6-10(9)17(2)3/h5-7,11,18H,4H2,1-3H3.
What are the key properties of ethyl 2-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2-hydroxyacetate?
ethyl 2-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2-hydroxyacetate has a molecular weight of 291.27 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2-hydroxyacetate is sourced from PubChem (CID 117108849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).