ethyl (3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate

C12H13F3O3 — CID 94425179

IUPACethyl (3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C[C@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O3/c1-2-18-11(17)7-10(16)8-3-5-9(6-4-8)12(13,14)15/h3-6,10,16H,2,7H2,1H3/t10-/m0/s1
InChIKeyDTTGERNFBCZQPI-JTQLQIEISA-N
MW262.23 g/mol
LogP2.69
Rot. Bonds4

About ethyl (3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate

ethyl (3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 94425179) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is ethyl (3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID94425179
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Nameethyl (3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C[C@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O3/c1-2-18-11(17)7-10(16)8-3-5-9(6-4-8)12(13,14)15/h3-6,10,16H,2,7H2,1H3/t10-/m0/s1
InChIKeyDTTGERNFBCZQPI-JTQLQIEISA-N
XLogP2.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-hydroxy-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 62393974
ethyl 3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
CID 62393798
(4R)-4-hydroxy-4-[4-(trifluoromethyl)phenyl]butan-2-one
CID 11593826
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
ethyl 2-[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]propanoate
CID 61499161
ethyl 3-hydroxy-3-[4-(methylamino)phenyl]propanoate
CID 163492180
(1R)-1-[4-(trifluoromethyl)phenyl]propan-1-ol
CID 10192650
ethyl (3S)-3-amino-2-fluoro-3-[4-(trifluoromethyl)phenyl]propanoate
CID 171245908
3-methylidene-1-[4-(trifluoromethyl)phenyl]pentan-1-ol
CID 115817570
(3R)-3-hydroxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 101378731
ethyl 2-[4-(trifluoromethyl)phenyl]sulfinylacetate
CID 162600200
propyl 3-hydroxy-3-(4-methylphenyl)propanoate
CID 73003884

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl (3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate (CID 94425179) is ethyl (3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl (3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl (3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate is CCOC(=O)C[C@H](O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl (3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is DTTGERNFBCZQPI-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13F3O3/c1-2-18-11(17)7-10(16)8-3-5-9(6-4-8)12(13,14)15/h3-6,10,16H,2,7H2,1H3/t10-/m0/s1.
What are the key properties of ethyl (3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate?
ethyl (3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 262.23 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 94425179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).