3-[(7-bromo-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile

C16H9BrF3NO2 — CID 134254589

IUPAC3-[(7-bromo-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(Oc2ccc(Br)c3c2CC(F)(F)C3O)c1
InChIInChI=1S/C16H9BrF3NO2/c17-12-1-2-13(11-6-16(19,20)15(22)14(11)12)23-10-4-8(7-21)3-9(18)5-10/h1-5,15,22H,6H2
InChIKeyBQHZVAODLNHLQO-UHFFFAOYSA-N
MW384.15 g/mol
LogP4.48
Rot. Bonds2

About 3-[(7-bromo-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile

3-[(7-bromo-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile (PubChem CID 134254589) has the molecular formula C16H9BrF3NO2 and a molecular weight of 384.15 g/mol. Its IUPAC name is 3-[(7-bromo-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(7-bromo-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile
PubChem CID134254589
Molecular FormulaC16H9BrF3NO2
Molecular Weight384.15 g/mol
Exact Mass382.98
IUPAC Name3-[(7-bromo-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(Oc2ccc(Br)c3c2CC(F)(F)C3O)c1
InChIInChI=1S/C16H9BrF3NO2/c17-12-1-2-13(11-6-16(19,20)15(22)14(11)12)23-10-4-8(7-21)3-9(18)5-10/h1-5,15,22H,6H2
InChIKeyBQHZVAODLNHLQO-UHFFFAOYSA-N
XLogP4.48
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.15
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(7-bromo-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile 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

(3S)-7-(3,5-difluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroindene-4-carbonitrile
CID 117946995
3-[[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 117947104
(3R)-7-(3,5-difluorophenoxy)-3-hydroxy-2,3-dihydro-1H-indene-4-carbonitrile
CID 117947126
3-[(7-bromo-2,2,3,3-tetrafluoro-1H-inden-4-yl)oxy]-5-fluorobenzonitrile
CID 117942817
3-(4-Bromo-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl)oxy-5-fluorobenzonitrile
CID 146486937
3-fluoro-5-[(1-hydroxy-7-iodo-2,3-dihydro-1H-inden-4-yl)oxy]benzonitrile
CID 117942587
7-(3,5-difluorophenoxy)-3-hydroxy-2,3-dihydro-1H-indene-4-carbonitrile
CID 122506248
7-(3,5-Difluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroindene-4-carbonitrile
CID 122506331
3-[[2,2-Difluoro-1-hydroxy-7-(trifluoromethyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 123432132
3-[[7-(1,1-Difluoroethyl)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 134254628
3-[[7-(Difluoromethyl)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 134254654
3-[(7-bromo-1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-5-fluorobenzonitrile
CID 134254667

Frequently Asked Questions

What is the IUPAC name of 3-[(7-bromo-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile?
The IUPAC name of 3-[(7-bromo-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile (CID 134254589) is 3-[(7-bromo-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[(7-bromo-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile?
The canonical SMILES for 3-[(7-bromo-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile is N#Cc1cc(F)cc(Oc2ccc(Br)c3c2CC(F)(F)C3O)c1.
What is the InChIKey of 3-[(7-bromo-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile?
The InChIKey is BQHZVAODLNHLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrF3NO2/c17-12-1-2-13(11-6-16(19,20)15(22)14(11)12)23-10-4-8(7-21)3-9(18)5-10/h1-5,15,22H,6H2.
What are the key properties of 3-[(7-bromo-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile?
3-[(7-bromo-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile has a molecular weight of 384.15 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-bromo-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile is sourced from PubChem (CID 134254589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).