[(1R,2R)-2,4-dibromo-1,2,3,4-tetrahydroacridin-1-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C23H18Br2F3NO3 — CID 10099595

IUPAC[(1R,2R)-2,4-dibromo-1,2,3,4-tetrahydroacridin-1-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)O[C@@H]1c2cc3ccccc3nc2C(Br)C[C@H]1Br)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C23H18Br2F3NO3/c1-31-22(23(26,27)28,14-8-3-2-4-9-14)21(30)32-20-15-11-13-7-5-6-10-18(13)29-19(15)16(24)12-17(20)25/h2-11,16-17,20H,12H2,1H3/t16?,17-,20-,22+/m1/s1
InChIKeyDBRBSZNLEXDEDL-LHLNQDCLSA-N
MW573.20 g/mol
LogP6.53
Rot. Bonds4

About [(1R,2R)-2,4-dibromo-1,2,3,4-tetrahydroacridin-1-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1R,2R)-2,4-dibromo-1,2,3,4-tetrahydroacridin-1-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 10099595) has the molecular formula C23H18Br2F3NO3 and a molecular weight of 573.20 g/mol. Its IUPAC name is [(1R,2R)-2,4-dibromo-1,2,3,4-tetrahydroacridin-1-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1R,2R)-2,4-dibromo-1,2,3,4-tetrahydroacridin-1-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID10099595
Molecular FormulaC23H18Br2F3NO3
Molecular Weight573.20 g/mol
Exact Mass570.96
IUPAC Name[(1R,2R)-2,4-dibromo-1,2,3,4-tetrahydroacridin-1-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)O[C@@H]1c2cc3ccccc3nc2C(Br)C[C@H]1Br)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C23H18Br2F3NO3/c1-31-22(23(26,27)28,14-8-3-2-4-9-14)21(30)32-20-15-11-13-7-5-6-10-18(13)29-19(15)16(24)12-17(20)25/h2-11,16-17,20H,12H2,1H3/t16?,17-,20-,22+/m1/s1
InChIKeyDBRBSZNLEXDEDL-LHLNQDCLSA-N
XLogP6.53
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.20
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2,4-dibromo-1,2,3,4-tetrahydroacridin-1-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1R,2R)-2,4-dibromo-1,2,3,4-tetrahydroacridin-1-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 10099595) is [(1R,2R)-2,4-dibromo-1,2,3,4-tetrahydroacridin-1-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1R,2R)-2,4-dibromo-1,2,3,4-tetrahydroacridin-1-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1R,2R)-2,4-dibromo-1,2,3,4-tetrahydroacridin-1-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@](C(=O)O[C@@H]1c2cc3ccccc3nc2C(Br)C[C@H]1Br)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(1R,2R)-2,4-dibromo-1,2,3,4-tetrahydroacridin-1-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is DBRBSZNLEXDEDL-LHLNQDCLSA-N. The full InChI is InChI=1S/C23H18Br2F3NO3/c1-31-22(23(26,27)28,14-8-3-2-4-9-14)21(30)32-20-15-11-13-7-5-6-10-18(13)29-19(15)16(24)12-17(20)25/h2-11,16-17,20H,12H2,1H3/t16?,17-,20-,22+/m1/s1.
What are the key properties of [(1R,2R)-2,4-dibromo-1,2,3,4-tetrahydroacridin-1-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1R,2R)-2,4-dibromo-1,2,3,4-tetrahydroacridin-1-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 573.20 g/mol, XLogP of 6.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2,4-dibromo-1,2,3,4-tetrahydroacridin-1-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 10099595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).