(2S,3R)-2-[(4-bromophenyl)methyl]-2-fluoro-3-hydroxy-3H-inden-1-one

C16H12BrFO2 — CID 171780595

IUPAC(2S,3R)-2-[(4-bromophenyl)methyl]-2-fluoro-3-hydroxy-3H-inden-1-one
SMILESO=C1c2ccccc2[C@@H](O)[C@@]1(F)Cc1ccc(Br)cc1
InChIInChI=1S/C16H12BrFO2/c17-11-7-5-10(6-8-11)9-16(18)14(19)12-3-1-2-4-13(12)15(16)20/h1-8,14,19H,9H2/t14-,16+/m1/s1
InChIKeyTUIXXLNRCSNIAK-ZBFHGGJFSA-N
MW335.17 g/mol
LogP3.63
Rot. Bonds2

About (2S,3R)-2-[(4-bromophenyl)methyl]-2-fluoro-3-hydroxy-3H-inden-1-one

(2S,3R)-2-[(4-bromophenyl)methyl]-2-fluoro-3-hydroxy-3H-inden-1-one (PubChem CID 171780595) has the molecular formula C16H12BrFO2 and a molecular weight of 335.17 g/mol. Its IUPAC name is (2S,3R)-2-[(4-bromophenyl)methyl]-2-fluoro-3-hydroxy-3H-inden-1-one.

Molecular Properties

Compound Name(2S,3R)-2-[(4-bromophenyl)methyl]-2-fluoro-3-hydroxy-3H-inden-1-one
PubChem CID171780595
Molecular FormulaC16H12BrFO2
Molecular Weight335.17 g/mol
Exact Mass334.00
IUPAC Name(2S,3R)-2-[(4-bromophenyl)methyl]-2-fluoro-3-hydroxy-3H-inden-1-one
SMILESO=C1c2ccccc2[C@@H](O)[C@@]1(F)Cc1ccc(Br)cc1
InChIInChI=1S/C16H12BrFO2/c17-11-7-5-10(6-8-11)9-16(18)14(19)12-3-1-2-4-13(12)15(16)20/h1-8,14,19H,9H2/t14-,16+/m1/s1
InChIKeyTUIXXLNRCSNIAK-ZBFHGGJFSA-N
XLogP3.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.17
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S,3R)-2-[(4-bromophenyl)methyl]-2-fluoro-3-hydroxy-3H-inden-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

PHENINDIONE_met001
CID 74966460
2-[(4-Bromophenyl)-hydroxy-methyl]-3-methyl-naphthalene-1,4-dione
CID 54671543
5-Bromo-2-(hydroxymethyl)-2-phenyl-1H-indene-1,3(2H)-dione
CID 3043665
1-Propanone, 3-(4-bromophenyl)-2,2-dimethyl-3-hydroxy-1-phenyl-
CID 3059018
3-(4-Bromophenyl)-2,2-difluoro-3-hydroxy-1-phenylpropan-1-one
CID 102133002
(2E)-2-[cyclohexen-1-yl(fluoro)methylidene]-3-hydroxy-3H-inden-1-one
CID 175133581
(2E)-2-[fluoro-(4-fluorophenyl)methylidene]-3-hydroxy-3H-inden-1-one
CID 175138902
(2E)-2-[fluoro(phenyl)methylidene]-3-hydroxy-3H-inden-1-one
CID 175138905
(2E)-2-[fluoro(phenyl)methylidene]-3-hydroxy-5-(trifluoromethyl)-3H-inden-1-one
CID 175356812
(2R,3R)-3-hydroxy-2-phenyl-2,3-dihydroinden-1-one
CID 44275629
(2R)-2-fluoro-2-[(S)-hydroxy(phenyl)methyl]-3H-inden-1-one
CID 134952106
(2E,3S)-2-benzylidene-5-fluoro-3-hydroxy-3H-inden-1-one
CID 135029155

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(4-bromophenyl)methyl]-2-fluoro-3-hydroxy-3H-inden-1-one?
The IUPAC name of (2S,3R)-2-[(4-bromophenyl)methyl]-2-fluoro-3-hydroxy-3H-inden-1-one (CID 171780595) is (2S,3R)-2-[(4-bromophenyl)methyl]-2-fluoro-3-hydroxy-3H-inden-1-one.
What is the SMILES notation for (2S,3R)-2-[(4-bromophenyl)methyl]-2-fluoro-3-hydroxy-3H-inden-1-one?
The canonical SMILES for (2S,3R)-2-[(4-bromophenyl)methyl]-2-fluoro-3-hydroxy-3H-inden-1-one is O=C1c2ccccc2[C@@H](O)[C@@]1(F)Cc1ccc(Br)cc1.
What is the InChIKey of (2S,3R)-2-[(4-bromophenyl)methyl]-2-fluoro-3-hydroxy-3H-inden-1-one?
The InChIKey is TUIXXLNRCSNIAK-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H12BrFO2/c17-11-7-5-10(6-8-11)9-16(18)14(19)12-3-1-2-4-13(12)15(16)20/h1-8,14,19H,9H2/t14-,16+/m1/s1.
What are the key properties of (2S,3R)-2-[(4-bromophenyl)methyl]-2-fluoro-3-hydroxy-3H-inden-1-one?
(2S,3R)-2-[(4-bromophenyl)methyl]-2-fluoro-3-hydroxy-3H-inden-1-one has a molecular weight of 335.17 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(4-bromophenyl)methyl]-2-fluoro-3-hydroxy-3H-inden-1-one is sourced from PubChem (CID 171780595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).