[(2S)-2-bromo-2-deuterio-1-phenylethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C18H16BrF3O3 — CID 71507179

IUPAC[(2S)-2-bromo-2-deuterio-1-phenylethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILES[2H][C@H](Br)C(OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C18H16BrF3O3/c1-24-17(18(20,21)22,14-10-6-3-7-11-14)16(23)25-15(12-19)13-8-4-2-5-9-13/h2-11,15H,12H2,1H3/t15?,17-/m0/s1/i12D/t12-,15?,17-
InChIKeyJTBCIBCJYMXHBS-GKIJXWBHSA-N
MW418.23 g/mol
LogP4.77
Rot. Bonds6

About [(2S)-2-bromo-2-deuterio-1-phenylethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2S)-2-bromo-2-deuterio-1-phenylethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 71507179) has the molecular formula C18H16BrF3O3 and a molecular weight of 418.23 g/mol. Its IUPAC name is [(2S)-2-bromo-2-deuterio-1-phenylethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(2S)-2-bromo-2-deuterio-1-phenylethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID71507179
Molecular FormulaC18H16BrF3O3
Molecular Weight418.23 g/mol
Exact Mass417.03
IUPAC Name[(2S)-2-bromo-2-deuterio-1-phenylethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILES[2H][C@H](Br)C(OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C18H16BrF3O3/c1-24-17(18(20,21)22,14-10-6-3-7-11-14)16(23)25-15(12-19)13-8-4-2-5-9-13/h2-11,15H,12H2,1H3/t15?,17-/m0/s1/i12D/t12-,15?,17-
InChIKeyJTBCIBCJYMXHBS-GKIJXWBHSA-N
XLogP4.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.23
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 13395967
[(2R)-2-(2-methoxyphenyl)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyethyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 23256176
[(S)-(2-fluorophenyl)-phenylmethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 23237782
[(1R)-1-[6-[(1R)-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyethyl]-2-pyridinyl]ethyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10257996
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
[(2R)-1,1,1-trifluorooctan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102428011
methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropaneperoxoate
CID 87992378
[(3S,5S)-5-hydroxyhexan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 15449917
[(1S)-1-(1,3-thiazol-2-yl)pentyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10691613
[(2R)-1,1-difluoro-4-phenylbutan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102428021
methyl 11-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate
CID 14496577
(5S,8R)-5,8-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]dodec-6-ynoic acid
CID 24800546

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-bromo-2-deuterio-1-phenylethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(2S)-2-bromo-2-deuterio-1-phenylethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 71507179) is [(2S)-2-bromo-2-deuterio-1-phenylethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(2S)-2-bromo-2-deuterio-1-phenylethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(2S)-2-bromo-2-deuterio-1-phenylethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is [2H][C@H](Br)C(OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)c1ccccc1.
What is the InChIKey of [(2S)-2-bromo-2-deuterio-1-phenylethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is JTBCIBCJYMXHBS-GKIJXWBHSA-N. The full InChI is InChI=1S/C18H16BrF3O3/c1-24-17(18(20,21)22,14-10-6-3-7-11-14)16(23)25-15(12-19)13-8-4-2-5-9-13/h2-11,15H,12H2,1H3/t15?,17-/m0/s1/i12D/t12-,15?,17-.
What are the key properties of [(2S)-2-bromo-2-deuterio-1-phenylethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(2S)-2-bromo-2-deuterio-1-phenylethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 418.23 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-bromo-2-deuterio-1-phenylethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 71507179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).