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

C16H7BrF3NO2 — CID 134254567

IUPAC3-[(7-bromo-2,2-difluoro-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(Oc2ccc(Br)c3c2CC(F)(F)C3=O)c1
InChIInChI=1S/C16H7BrF3NO2/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/h1-5H,6H2
InChIKeyZNABUMPKMVPXIR-UHFFFAOYSA-N
MW382.14 g/mol
LogP4.63
Rot. Bonds2

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

3-[(7-bromo-2,2-difluoro-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile (PubChem CID 134254567) has the molecular formula C16H7BrF3NO2 and a molecular weight of 382.14 g/mol. Its IUPAC name is 3-[(7-bromo-2,2-difluoro-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(7-bromo-2,2-difluoro-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile
PubChem CID134254567
Molecular FormulaC16H7BrF3NO2
Molecular Weight382.14 g/mol
Exact Mass380.96
IUPAC Name3-[(7-bromo-2,2-difluoro-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(Oc2ccc(Br)c3c2CC(F)(F)C3=O)c1
InChIInChI=1S/C16H7BrF3NO2/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/h1-5H,6H2
InChIKeyZNABUMPKMVPXIR-UHFFFAOYSA-N
XLogP4.63
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.14
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2,2-difluoro-1-oxo-7-(trifluoromethylsulfonimidoyl)-3H-inden-4-yl]oxy]-5-fluorobenzonitrile
CID 122506373
3-[[(1S)-2,2-difluoro-1-methyl-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile;3-[(2,2-difluoro-7-methylsulfonyl-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile
CID 161393268
CID 156588551
CID 156588551
3-(2-bromo-4-fluorophenoxy)-5-fluorobenzonitrile
CID 102817771
4-[3-(difluoromethyl)-5-fluorophenoxy]-2,2-difluoro-7-methyl-3H-inden-1-one
CID 171619817
3-[(4-bromo-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-5-yl)oxy]-5-fluorobenzonitrile
CID 122541914
3-[(1-bromo-7-oxo-5,6-dihydrocyclopenta[c]pyridin-4-yl)oxy]-5-fluorobenzonitrile
CID 156705570
3-[[(1S)-2,2-difluoro-1-hydroxy-7-propan-2-ylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 164715202
2-[(2,2-difluoro-7-methylsulfonyl-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile
CID 161477085
3-fluoro-5-[(2,2,3,3,5,5-hexafluoro-4-hydroxy-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile
CID 166703968
[(2S,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2-methyl-1,3-dihydroinden-4-yl]methanesulfinic acid
CID 146662707
1-[7-(3-cyano-5-fluorophenoxy)-3-oxo-1,2-dihydroinden-4-yl]ethanesulfinate
CID 146662701

Frequently Asked Questions

What is the IUPAC name of 3-[(7-bromo-2,2-difluoro-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile?
The IUPAC name of 3-[(7-bromo-2,2-difluoro-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile (CID 134254567) is 3-[(7-bromo-2,2-difluoro-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[(7-bromo-2,2-difluoro-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile?
The canonical SMILES for 3-[(7-bromo-2,2-difluoro-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile is N#Cc1cc(F)cc(Oc2ccc(Br)c3c2CC(F)(F)C3=O)c1.
What is the InChIKey of 3-[(7-bromo-2,2-difluoro-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile?
The InChIKey is ZNABUMPKMVPXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7BrF3NO2/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/h1-5H,6H2.
What are the key properties of 3-[(7-bromo-2,2-difluoro-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile?
3-[(7-bromo-2,2-difluoro-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile has a molecular weight of 382.14 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-bromo-2,2-difluoro-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile is sourced from PubChem (CID 134254567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).