ethyl (2R)-2-(4-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate

C13H15F3O3 — CID 159573872

IUPACethyl (2R)-2-(4-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)[C@](O)(c1ccc(CC)cc1)C(F)(F)F
InChIInChI=1S/C13H15F3O3/c1-3-9-5-7-10(8-6-9)12(18,13(14,15)16)11(17)19-4-2/h5-8,18H,3-4H2,1-2H3/t12-/m1/s1
InChIKeyMIDSACBAYFPOAN-GFCCVEGCSA-N
MW276.25 g/mol
LogP2.56
Rot. Bonds4

About ethyl (2R)-2-(4-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate

ethyl (2R)-2-(4-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 159573872) has the molecular formula C13H15F3O3 and a molecular weight of 276.25 g/mol. Its IUPAC name is ethyl (2R)-2-(4-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(4-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID159573872
Molecular FormulaC13H15F3O3
Molecular Weight276.25 g/mol
Exact Mass276.10
IUPAC Nameethyl (2R)-2-(4-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)[C@](O)(c1ccc(CC)cc1)C(F)(F)F
InChIInChI=1S/C13H15F3O3/c1-3-9-5-7-10(8-6-9)12(18,13(14,15)16)11(17)19-4-2/h5-8,18H,3-4H2,1-2H3/t12-/m1/s1
InChIKeyMIDSACBAYFPOAN-GFCCVEGCSA-N
XLogP2.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-phenylmethoxyphenyl)propanoate
CID 15953694
ethyl (2R)-2-[4-[ethoxycarbonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2249283
ethyl 2-[4-[ethoxycarbonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2829560
ethyl 2-(3-chloro-4-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 83411281
ethyl (2S)-2-[4-[bis(prop-2-enyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 10569373
ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(propan-2-yloxycarbonyl)amino]phenyl]propanoate
CID 2249276
ethyl (2R)-2-[4-[(3aR,7aS)-1,3-dioxo-3a,7a-dihydroisoindol-2-yl]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 7129760
ethyl (2R)-2-[4-[[(2R)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 40781151
ethyl 3,3,3-trifluoro-2-[4-[(3-fluorobenzoyl)-methylamino]phenyl]-2-hydroxypropanoate
CID 3728441
ethyl 2-[4-(butylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 659901
ethyl (2R)-4-(4-ethylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate
CID 102589699
ethyl 2-[4-[ethyl-(4-fluorobenzoyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 3761867

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(4-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of ethyl (2R)-2-(4-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate (CID 159573872) is ethyl (2R)-2-(4-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for ethyl (2R)-2-(4-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for ethyl (2R)-2-(4-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate is CCOC(=O)[C@](O)(c1ccc(CC)cc1)C(F)(F)F.
What is the InChIKey of ethyl (2R)-2-(4-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is MIDSACBAYFPOAN-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H15F3O3/c1-3-9-5-7-10(8-6-9)12(18,13(14,15)16)11(17)19-4-2/h5-8,18H,3-4H2,1-2H3/t12-/m1/s1.
What are the key properties of ethyl (2R)-2-(4-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate?
ethyl (2R)-2-(4-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 276.25 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(4-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 159573872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).