(2S)-4-bromo-5-chloro-6-fluoro-3-hydroxy-3-methyl-2-phenyl-1-benzofuran-2-carbonitrile

C16H10BrClFNO2 — CID 156855376

IUPAC(2S)-4-bromo-5-chloro-6-fluoro-3-hydroxy-3-methyl-2-phenyl-1-benzofuran-2-carbonitrile
SMILESCC1(O)c2c(cc(F)c(Cl)c2Br)O[C@]1(C#N)c1ccccc1
InChIInChI=1S/C16H10BrClFNO2/c1-15(21)12-11(7-10(19)14(18)13(12)17)22-16(15,8-20)9-5-3-2-4-6-9/h2-7,21H,1H3/t15?,16-/m1/s1
InChIKeyJDGJFHDDJCQDLR-OEMAIJDKSA-N
MW382.62 g/mol
LogP4.26
Rot. Bonds1

About (2S)-4-bromo-5-chloro-6-fluoro-3-hydroxy-3-methyl-2-phenyl-1-benzofuran-2-carbonitrile

(2S)-4-bromo-5-chloro-6-fluoro-3-hydroxy-3-methyl-2-phenyl-1-benzofuran-2-carbonitrile (PubChem CID 156855376) has the molecular formula C16H10BrClFNO2 and a molecular weight of 382.62 g/mol. Its IUPAC name is (2S)-4-bromo-5-chloro-6-fluoro-3-hydroxy-3-methyl-2-phenyl-1-benzofuran-2-carbonitrile.

Molecular Properties

Compound Name(2S)-4-bromo-5-chloro-6-fluoro-3-hydroxy-3-methyl-2-phenyl-1-benzofuran-2-carbonitrile
PubChem CID156855376
Molecular FormulaC16H10BrClFNO2
Molecular Weight382.62 g/mol
Exact Mass380.96
IUPAC Name(2S)-4-bromo-5-chloro-6-fluoro-3-hydroxy-3-methyl-2-phenyl-1-benzofuran-2-carbonitrile
SMILESCC1(O)c2c(cc(F)c(Cl)c2Br)O[C@]1(C#N)c1ccccc1
InChIInChI=1S/C16H10BrClFNO2/c1-15(21)12-11(7-10(19)14(18)13(12)17)22-16(15,8-20)9-5-3-2-4-6-9/h2-7,21H,1H3/t15?,16-/m1/s1
InChIKeyJDGJFHDDJCQDLR-OEMAIJDKSA-N
XLogP4.26
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.62
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (2S)-4-bromo-5-chloro-6-fluoro-3-hydroxy-3-methyl-2-phenyl-1-benzofuran-2-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-4-bromo-5-chloro-6-fluoro-3-hydroxy-3-methyl-2-phenyl-1-benzofuran-2-carbonitrile?
The IUPAC name of (2S)-4-bromo-5-chloro-6-fluoro-3-hydroxy-3-methyl-2-phenyl-1-benzofuran-2-carbonitrile (CID 156855376) is (2S)-4-bromo-5-chloro-6-fluoro-3-hydroxy-3-methyl-2-phenyl-1-benzofuran-2-carbonitrile.
What is the SMILES notation for (2S)-4-bromo-5-chloro-6-fluoro-3-hydroxy-3-methyl-2-phenyl-1-benzofuran-2-carbonitrile?
The canonical SMILES for (2S)-4-bromo-5-chloro-6-fluoro-3-hydroxy-3-methyl-2-phenyl-1-benzofuran-2-carbonitrile is CC1(O)c2c(cc(F)c(Cl)c2Br)O[C@]1(C#N)c1ccccc1.
What is the InChIKey of (2S)-4-bromo-5-chloro-6-fluoro-3-hydroxy-3-methyl-2-phenyl-1-benzofuran-2-carbonitrile?
The InChIKey is JDGJFHDDJCQDLR-OEMAIJDKSA-N. The full InChI is InChI=1S/C16H10BrClFNO2/c1-15(21)12-11(7-10(19)14(18)13(12)17)22-16(15,8-20)9-5-3-2-4-6-9/h2-7,21H,1H3/t15?,16-/m1/s1.
What are the key properties of (2S)-4-bromo-5-chloro-6-fluoro-3-hydroxy-3-methyl-2-phenyl-1-benzofuran-2-carbonitrile?
(2S)-4-bromo-5-chloro-6-fluoro-3-hydroxy-3-methyl-2-phenyl-1-benzofuran-2-carbonitrile has a molecular weight of 382.62 g/mol, XLogP of 4.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-bromo-5-chloro-6-fluoro-3-hydroxy-3-methyl-2-phenyl-1-benzofuran-2-carbonitrile is sourced from PubChem (CID 156855376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).