3-(4-bromo-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl)oxy-5-fluorobenzonitrile

C17H9BrF5NO2 — CID 146486937

IUPAC3-(4-bromo-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl)oxy-5-fluorobenzonitrile
SMILESCC1(O)c2c(ccc(Oc3cc(F)cc(C#N)c3)c2Br)C(F)(F)C1(F)F
InChIInChI=1S/C17H9BrF5NO2/c1-15(25)13-11(16(20,21)17(15,22)23)2-3-12(14(13)18)26-10-5-8(7-24)4-9(19)6-10/h2-6,25H,1H3
InChIKeyWLTUSIVVZKLOHD-UHFFFAOYSA-N
MW434.16 g/mol
LogP5.20
Rot. Bonds2

About 3-(4-bromo-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl)oxy-5-fluorobenzonitrile

3-(4-bromo-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl)oxy-5-fluorobenzonitrile (PubChem CID 146486937) has the molecular formula C17H9BrF5NO2 and a molecular weight of 434.16 g/mol. Its IUPAC name is 3-(4-bromo-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl)oxy-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-(4-bromo-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl)oxy-5-fluorobenzonitrile
PubChem CID146486937
Molecular FormulaC17H9BrF5NO2
Molecular Weight434.16 g/mol
Exact Mass432.97
IUPAC Name3-(4-bromo-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl)oxy-5-fluorobenzonitrile
SMILESCC1(O)c2c(ccc(Oc3cc(F)cc(C#N)c3)c2Br)C(F)(F)C1(F)F
InChIInChI=1S/C17H9BrF5NO2/c1-15(25)13-11(16(20,21)17(15,22)23)2-3-12(14(13)18)26-10-5-8(7-24)4-9(19)6-10/h2-6,25H,1H3
InChIKeyWLTUSIVVZKLOHD-UHFFFAOYSA-N
XLogP5.20
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.16
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(7-bromo-2,2,3,3-tetrafluoro-1H-inden-4-yl)oxy]-5-fluorobenzonitrile
CID 117942817
3-(4-Ethyl-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl)oxy-5-fluorobenzonitrile
CID 146486889
3-(4-Ethenyl-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl)oxy-5-fluorobenzonitrile
CID 146523497
5-(3-Cyano-5-fluorophenoxy)-1,1,2,2-tetrafluoro-3-hydroxy-3-methylindene-4-carbonitrile
CID 146523980
3-((4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3-methyl-2,3-dihydro-1H-inden-5-yl)oxy)-5-fluorobenzonitrile
CID 146526399
3-[(7-Bromo-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile
CID 134254589
3-[(7-bromo-1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-5-fluorobenzonitrile
CID 134254667
(9R)-4-bromo-2-(3-hydroxy-3-methylbutoxy)-9-(trifluoromethyl)fluoren-9-ol
CID 138674126
3-[(7-Bromo-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile;ethane
CID 142287107
4-Bromo-2-(2-hydroxyethoxy)-9-(trifluoromethyl)fluoren-9-ol
CID 143972374
3-(4-Bromo-1,1,2,2-tetrafluoro-3-hydroxy-3-prop-2-enylinden-5-yl)oxy-5-fluorobenzonitrile
CID 155590211
3-[(3R)-4-bromo-1,1,2,2-tetrafluoro-3-hydroxy-3-prop-2-enylinden-5-yl]oxy-5-fluorobenzonitrile
CID 155590248

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl)oxy-5-fluorobenzonitrile?
The IUPAC name of 3-(4-bromo-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl)oxy-5-fluorobenzonitrile (CID 146486937) is 3-(4-bromo-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl)oxy-5-fluorobenzonitrile.
What is the SMILES notation for 3-(4-bromo-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl)oxy-5-fluorobenzonitrile?
The canonical SMILES for 3-(4-bromo-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl)oxy-5-fluorobenzonitrile is CC1(O)c2c(ccc(Oc3cc(F)cc(C#N)c3)c2Br)C(F)(F)C1(F)F.
What is the InChIKey of 3-(4-bromo-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl)oxy-5-fluorobenzonitrile?
The InChIKey is WLTUSIVVZKLOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrF5NO2/c1-15(25)13-11(16(20,21)17(15,22)23)2-3-12(14(13)18)26-10-5-8(7-24)4-9(19)6-10/h2-6,25H,1H3.
What are the key properties of 3-(4-bromo-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl)oxy-5-fluorobenzonitrile?
3-(4-bromo-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl)oxy-5-fluorobenzonitrile has a molecular weight of 434.16 g/mol, XLogP of 5.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl)oxy-5-fluorobenzonitrile is sourced from PubChem (CID 146486937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).