ethyl 3-(3,4-difluorophenyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate

C19H17F5O3 — CID 86593244

IUPACethyl 3-(3,4-difluorophenyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(C(F)(F)F)cc1)C(O)c1ccc(F)c(F)c1
InChIInChI=1S/C19H17F5O3/c1-2-27-18(26)14(17(25)12-5-8-15(20)16(21)10-12)9-11-3-6-13(7-4-11)19(22,23)24/h3-8,10,14,17,25H,2,9H2,1H3
InChIKeyKYVSMMOMNPHSBB-UHFFFAOYSA-N
MW388.33 g/mol
LogP4.44
Rot. Bonds6

About ethyl 3-(3,4-difluorophenyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate

ethyl 3-(3,4-difluorophenyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate (PubChem CID 86593244) has the molecular formula C19H17F5O3 and a molecular weight of 388.33 g/mol. Its IUPAC name is ethyl 3-(3,4-difluorophenyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate.

Molecular Properties

Compound Nameethyl 3-(3,4-difluorophenyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate
PubChem CID86593244
Molecular FormulaC19H17F5O3
Molecular Weight388.33 g/mol
Exact Mass388.11
IUPAC Nameethyl 3-(3,4-difluorophenyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(C(F)(F)F)cc1)C(O)c1ccc(F)c(F)c1
InChIInChI=1S/C19H17F5O3/c1-2-27-18(26)14(17(25)12-5-8-15(20)16(21)10-12)9-11-3-6-13(7-4-11)19(22,23)24/h3-8,10,14,17,25H,2,9H2,1H3
InChIKeyKYVSMMOMNPHSBB-UHFFFAOYSA-N
XLogP4.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 3-(3,4-difluorophenyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate with MolForge

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Related Compounds

ethyl 2-[(4-fluorophenyl)methyl]-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
CID 22261474
ethyl 3-hydroxy-3-pyridin-4-yl-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate
CID 86593248
3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid
CID 103973539
ethyl 2-amino-3-[4-(trifluoromethyl)phenyl]propanoate
CID 3372676
ethyl (2R)-2-(3,4-difluorophenyl)-2-hydroxyacetate
CID 94365189
ethyl 2-chloro-3-[4-(trifluoromethyl)phenyl]propanoate
CID 83194781
ethyl 4-(3,4-difluorophenyl)-4-hydroxy-3-methylbutanoate
CID 146576795
ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[4-methyl-3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate
CID 22261567
ethyl 3-(3,4-difluorophenyl)-2-hydroxybutanoate
CID 66287955
ethyl 2-[(3-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-3-hydroxypropanoate
CID 86593310
1-(3,4-difluorophenyl)-1-[4-(trifluoromethyl)phenyl]propan-2-one
CID 69041331
ethyl (3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
CID 94425179

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4-difluorophenyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate?
The IUPAC name of ethyl 3-(3,4-difluorophenyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate (CID 86593244) is ethyl 3-(3,4-difluorophenyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate.
What is the SMILES notation for ethyl 3-(3,4-difluorophenyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate?
The canonical SMILES for ethyl 3-(3,4-difluorophenyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate is CCOC(=O)C(Cc1ccc(C(F)(F)F)cc1)C(O)c1ccc(F)c(F)c1.
What is the InChIKey of ethyl 3-(3,4-difluorophenyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate?
The InChIKey is KYVSMMOMNPHSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F5O3/c1-2-27-18(26)14(17(25)12-5-8-15(20)16(21)10-12)9-11-3-6-13(7-4-11)19(22,23)24/h3-8,10,14,17,25H,2,9H2,1H3.
What are the key properties of ethyl 3-(3,4-difluorophenyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate?
ethyl 3-(3,4-difluorophenyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate has a molecular weight of 388.33 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4-difluorophenyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate is sourced from PubChem (CID 86593244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).