[(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethyl] (2S)-2-phenylpropanoate

C17H13F5O2 — CID 54475708

IUPAC[(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethyl] (2S)-2-phenylpropanoate
SMILESC[C@H](OC(=O)[C@@H](C)c1ccccc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H13F5O2/c1-8(10-6-4-3-5-7-10)17(23)24-9(2)11-12(18)14(20)16(22)15(21)13(11)19/h3-9H,1-2H3/t8-,9-/m0/s1
InChIKeyXLKUFZVRJAXXDE-IUCAKERBSA-N
MW344.28 g/mol
LogP4.79
Rot. Bonds4

About [(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethyl] (2S)-2-phenylpropanoate

[(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethyl] (2S)-2-phenylpropanoate (PubChem CID 54475708) has the molecular formula C17H13F5O2 and a molecular weight of 344.28 g/mol. Its IUPAC name is [(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethyl] (2S)-2-phenylpropanoate.

Molecular Properties

Compound Name[(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethyl] (2S)-2-phenylpropanoate
PubChem CID54475708
Molecular FormulaC17H13F5O2
Molecular Weight344.28 g/mol
Exact Mass344.08
IUPAC Name[(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethyl] (2S)-2-phenylpropanoate
SMILESC[C@H](OC(=O)[C@@H](C)c1ccccc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H13F5O2/c1-8(10-6-4-3-5-7-10)17(23)24-9(2)11-12(18)14(20)16(22)15(21)13(11)19/h3-9H,1-2H3/t8-,9-/m0/s1
InChIKeyXLKUFZVRJAXXDE-IUCAKERBSA-N
XLogP4.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-phenylpropyl 2-phenylpropanoate
CID 174489936
(2,2,2-trichloro-1-phenylethyl) 2-phenylpropanoate
CID 174577634
1-phenylethyl (2S)-2-aminopropanoate
CID 61279668
ethyl (2S)-2-phenylpropanoate
CID 7204861
[(1R)-1-phenylethyl] 2,2-diphenylacetate
CID 11001611
benzhydryl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 166440077
(4R)-4-[(2R)-2-phenylpropanoyl]oxydodecanoic acid
CID 91206405
[(1R)-1-phenylethyl] 2-aminobutanoate
CID 175076698
2,2,2-trifluoroethyl (2S)-2-phenylpropanoate
CID 100921742
[(1S)-1-phenylethyl] 2-methyl-3-oxobutanoate
CID 11746142
ethenyl 2-phenylpropanoate
CID 11116578
propyl (2R)-2-phenylpropanoate
CID 14926551

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethyl] (2S)-2-phenylpropanoate?
The IUPAC name of [(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethyl] (2S)-2-phenylpropanoate (CID 54475708) is [(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethyl] (2S)-2-phenylpropanoate.
What is the SMILES notation for [(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethyl] (2S)-2-phenylpropanoate?
The canonical SMILES for [(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethyl] (2S)-2-phenylpropanoate is C[C@H](OC(=O)[C@@H](C)c1ccccc1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethyl] (2S)-2-phenylpropanoate?
The InChIKey is XLKUFZVRJAXXDE-IUCAKERBSA-N. The full InChI is InChI=1S/C17H13F5O2/c1-8(10-6-4-3-5-7-10)17(23)24-9(2)11-12(18)14(20)16(22)15(21)13(11)19/h3-9H,1-2H3/t8-,9-/m0/s1.
What are the key properties of [(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethyl] (2S)-2-phenylpropanoate?
[(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethyl] (2S)-2-phenylpropanoate has a molecular weight of 344.28 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethyl] (2S)-2-phenylpropanoate is sourced from PubChem (CID 54475708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).