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

C18H15BrF3NO2 — CID 142287107

IUPAC3-[(7-bromo-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile;ethane
SMILESCC.N#Cc1cc(F)cc(Oc2ccc(Br)c3c2CC(F)(F)C3O)c1
InChIInChI=1S/C16H9BrF3NO2.C2H6/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;1-2/h1-5,15,22H,6H2;1-2H3
InChIKeyRGESDSFBLSXDAI-UHFFFAOYSA-N
MW414.22 g/mol
LogP5.50
Rot. Bonds2

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

3-[(7-bromo-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile;ethane (PubChem CID 142287107) has the molecular formula C18H15BrF3NO2 and a molecular weight of 414.22 g/mol. Its IUPAC name is 3-[(7-bromo-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile;ethane.

Molecular Properties

Compound Name3-[(7-bromo-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile;ethane
PubChem CID142287107
Molecular FormulaC18H15BrF3NO2
Molecular Weight414.22 g/mol
Exact Mass413.02
IUPAC Name3-[(7-bromo-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile;ethane
SMILESCC.N#Cc1cc(F)cc(Oc2ccc(Br)c3c2CC(F)(F)C3O)c1
InChIInChI=1S/C16H9BrF3NO2.C2H6/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;1-2/h1-5,15,22H,6H2;1-2H3
InChIKeyRGESDSFBLSXDAI-UHFFFAOYSA-N
XLogP5.50
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.22
LogP ≤ 55.50
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;ethane with MolForge

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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-Bromo-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile
CID 134254589
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

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;ethane?
The IUPAC name of 3-[(7-bromo-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile;ethane (CID 142287107) is 3-[(7-bromo-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile;ethane.
What is the SMILES notation for 3-[(7-bromo-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile;ethane?
The canonical SMILES for 3-[(7-bromo-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile;ethane is CC.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;ethane?
The InChIKey is RGESDSFBLSXDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrF3NO2.C2H6/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;1-2/h1-5,15,22H,6H2;1-2H3.
What are the key properties of 3-[(7-bromo-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile;ethane?
3-[(7-bromo-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile;ethane has a molecular weight of 414.22 g/mol, XLogP of 5.50, 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;ethane is sourced from PubChem (CID 142287107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).