(2R,3R)-2-bromo-3-fluoro-3-(1-tritylimidazol-4-yl)propan-1-ol

C25H22BrFN2O — CID 11134404

IUPAC(2R,3R)-2-bromo-3-fluoro-3-(1-tritylimidazol-4-yl)propan-1-ol
SMILESOC[C@@H](Br)[C@H](F)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C25H22BrFN2O/c26-22(17-30)24(27)23-16-29(18-28-23)25(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-16,18,22,24,30H,17H2/t22-,24+/m1/s1
InChIKeyISHWQWFURBLYBA-VWNXMTODSA-N
MW465.37 g/mol
LogP5.49
Rot. Bonds7

About (2R,3R)-2-bromo-3-fluoro-3-(1-tritylimidazol-4-yl)propan-1-ol

(2R,3R)-2-bromo-3-fluoro-3-(1-tritylimidazol-4-yl)propan-1-ol (PubChem CID 11134404) has the molecular formula C25H22BrFN2O and a molecular weight of 465.37 g/mol. Its IUPAC name is (2R,3R)-2-bromo-3-fluoro-3-(1-tritylimidazol-4-yl)propan-1-ol.

Molecular Properties

Compound Name(2R,3R)-2-bromo-3-fluoro-3-(1-tritylimidazol-4-yl)propan-1-ol
PubChem CID11134404
Molecular FormulaC25H22BrFN2O
Molecular Weight465.37 g/mol
Exact Mass464.09
IUPAC Name(2R,3R)-2-bromo-3-fluoro-3-(1-tritylimidazol-4-yl)propan-1-ol
SMILESOC[C@@H](Br)[C@H](F)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C25H22BrFN2O/c26-22(17-30)24(27)23-16-29(18-28-23)25(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-16,18,22,24,30H,17H2/t22-,24+/m1/s1
InChIKeyISHWQWFURBLYBA-VWNXMTODSA-N
XLogP5.49
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.37
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-bromo-3-fluoro-3-(1-tritylimidazol-4-yl)propan-1-ol?
The IUPAC name of (2R,3R)-2-bromo-3-fluoro-3-(1-tritylimidazol-4-yl)propan-1-ol (CID 11134404) is (2R,3R)-2-bromo-3-fluoro-3-(1-tritylimidazol-4-yl)propan-1-ol.
What is the SMILES notation for (2R,3R)-2-bromo-3-fluoro-3-(1-tritylimidazol-4-yl)propan-1-ol?
The canonical SMILES for (2R,3R)-2-bromo-3-fluoro-3-(1-tritylimidazol-4-yl)propan-1-ol is OC[C@@H](Br)[C@H](F)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of (2R,3R)-2-bromo-3-fluoro-3-(1-tritylimidazol-4-yl)propan-1-ol?
The InChIKey is ISHWQWFURBLYBA-VWNXMTODSA-N. The full InChI is InChI=1S/C25H22BrFN2O/c26-22(17-30)24(27)23-16-29(18-28-23)25(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-16,18,22,24,30H,17H2/t22-,24+/m1/s1.
What are the key properties of (2R,3R)-2-bromo-3-fluoro-3-(1-tritylimidazol-4-yl)propan-1-ol?
(2R,3R)-2-bromo-3-fluoro-3-(1-tritylimidazol-4-yl)propan-1-ol has a molecular weight of 465.37 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-bromo-3-fluoro-3-(1-tritylimidazol-4-yl)propan-1-ol is sourced from PubChem (CID 11134404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).