methyl (2R,3R)-2-(4-bromophenyl)-6,6,6-trifluoro-5-oxo-3-phenylhexanoate

C19H16BrF3O3 — CID 162536905

IUPACmethyl (2R,3R)-2-(4-bromophenyl)-6,6,6-trifluoro-5-oxo-3-phenylhexanoate
SMILESCOC(=O)[C@@H](c1ccc(Br)cc1)[C@@H](CC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C19H16BrF3O3/c1-26-18(25)17(13-7-9-14(20)10-8-13)15(11-16(24)19(21,22)23)12-5-3-2-4-6-12/h2-10,15,17H,11H2,1H3/t15-,17-/m0/s1
InChIKeyBDRCXVFCLDQUAK-RDJZCZTQSA-N
MW429.23 g/mol
LogP5.01
Rot. Bonds6

About methyl (2R,3R)-2-(4-bromophenyl)-6,6,6-trifluoro-5-oxo-3-phenylhexanoate

methyl (2R,3R)-2-(4-bromophenyl)-6,6,6-trifluoro-5-oxo-3-phenylhexanoate (PubChem CID 162536905) has the molecular formula C19H16BrF3O3 and a molecular weight of 429.23 g/mol. Its IUPAC name is methyl (2R,3R)-2-(4-bromophenyl)-6,6,6-trifluoro-5-oxo-3-phenylhexanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-2-(4-bromophenyl)-6,6,6-trifluoro-5-oxo-3-phenylhexanoate
PubChem CID162536905
Molecular FormulaC19H16BrF3O3
Molecular Weight429.23 g/mol
Exact Mass428.02
IUPAC Namemethyl (2R,3R)-2-(4-bromophenyl)-6,6,6-trifluoro-5-oxo-3-phenylhexanoate
SMILESCOC(=O)[C@@H](c1ccc(Br)cc1)[C@@H](CC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C19H16BrF3O3/c1-26-18(25)17(13-7-9-14(20)10-8-13)15(11-16(24)19(21,22)23)12-5-3-2-4-6-12/h2-10,15,17H,11H2,1H3/t15-,17-/m0/s1
InChIKeyBDRCXVFCLDQUAK-RDJZCZTQSA-N
XLogP5.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.23
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-(4-bromophenyl)-6,6,6-trifluoro-5-oxo-3-phenylhexanoate?
The IUPAC name of methyl (2R,3R)-2-(4-bromophenyl)-6,6,6-trifluoro-5-oxo-3-phenylhexanoate (CID 162536905) is methyl (2R,3R)-2-(4-bromophenyl)-6,6,6-trifluoro-5-oxo-3-phenylhexanoate.
What is the SMILES notation for methyl (2R,3R)-2-(4-bromophenyl)-6,6,6-trifluoro-5-oxo-3-phenylhexanoate?
The canonical SMILES for methyl (2R,3R)-2-(4-bromophenyl)-6,6,6-trifluoro-5-oxo-3-phenylhexanoate is COC(=O)[C@@H](c1ccc(Br)cc1)[C@@H](CC(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of methyl (2R,3R)-2-(4-bromophenyl)-6,6,6-trifluoro-5-oxo-3-phenylhexanoate?
The InChIKey is BDRCXVFCLDQUAK-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H16BrF3O3/c1-26-18(25)17(13-7-9-14(20)10-8-13)15(11-16(24)19(21,22)23)12-5-3-2-4-6-12/h2-10,15,17H,11H2,1H3/t15-,17-/m0/s1.
What are the key properties of methyl (2R,3R)-2-(4-bromophenyl)-6,6,6-trifluoro-5-oxo-3-phenylhexanoate?
methyl (2R,3R)-2-(4-bromophenyl)-6,6,6-trifluoro-5-oxo-3-phenylhexanoate has a molecular weight of 429.23 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2-(4-bromophenyl)-6,6,6-trifluoro-5-oxo-3-phenylhexanoate is sourced from PubChem (CID 162536905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).