3-[(7-bromo-1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-5-fluorobenzonitrile

C16H11BrFNO2 — CID 134254667

IUPAC3-[(7-bromo-1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(Oc2ccc(Br)c3c2CCC3O)c1
InChIInChI=1S/C16H11BrFNO2/c17-13-2-4-15(12-1-3-14(20)16(12)13)21-11-6-9(8-19)5-10(18)7-11/h2,4-7,14,20H,1,3H2
InChIKeyLZTLKYYYANAJLN-UHFFFAOYSA-N
MW348.17 g/mol
LogP4.23
Rot. Bonds2

About 3-[(7-bromo-1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-5-fluorobenzonitrile

3-[(7-bromo-1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-5-fluorobenzonitrile (PubChem CID 134254667) has the molecular formula C16H11BrFNO2 and a molecular weight of 348.17 g/mol. Its IUPAC name is 3-[(7-bromo-1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(7-bromo-1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-5-fluorobenzonitrile
PubChem CID134254667
Molecular FormulaC16H11BrFNO2
Molecular Weight348.17 g/mol
Exact Mass347.00
IUPAC Name3-[(7-bromo-1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(Oc2ccc(Br)c3c2CCC3O)c1
InChIInChI=1S/C16H11BrFNO2/c17-13-2-4-15(12-1-3-14(20)16(12)13)21-11-6-9(8-19)5-10(18)7-11/h2,4-7,14,20H,1,3H2
InChIKeyLZTLKYYYANAJLN-UHFFFAOYSA-N
XLogP4.23
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.17
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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
3-[(7-Bromo-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile
CID 134254589
7-Bromo-2,2-difluoro-4-(trifluoromethoxy)-1,3-dihydroinden-1-ol
CID 134259219
7-Bromo-4-(2,2-difluoroethoxy)-2,2-difluoro-1,3-dihydroinden-1-ol
CID 134259251
3-fluoro-5-[[(1S,2R)-2-fluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]oxy]benzonitrile
CID 141436620
3-[[(1S)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 141436626
3-[(7-Bromo-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile;ethane
CID 142287107
3-fluoro-5-[(1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]benzonitrile
CID 149471258

Frequently Asked Questions

What is the IUPAC name of 3-[(7-bromo-1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-5-fluorobenzonitrile?
The IUPAC name of 3-[(7-bromo-1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-5-fluorobenzonitrile (CID 134254667) is 3-[(7-bromo-1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[(7-bromo-1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-5-fluorobenzonitrile?
The canonical SMILES for 3-[(7-bromo-1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-5-fluorobenzonitrile is N#Cc1cc(F)cc(Oc2ccc(Br)c3c2CCC3O)c1.
What is the InChIKey of 3-[(7-bromo-1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-5-fluorobenzonitrile?
The InChIKey is LZTLKYYYANAJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrFNO2/c17-13-2-4-15(12-1-3-14(20)16(12)13)21-11-6-9(8-19)5-10(18)7-11/h2,4-7,14,20H,1,3H2.
What are the key properties of 3-[(7-bromo-1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-5-fluorobenzonitrile?
3-[(7-bromo-1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-5-fluorobenzonitrile has a molecular weight of 348.17 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-bromo-1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-5-fluorobenzonitrile is sourced from PubChem (CID 134254667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).