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

C19H12F5NO2 — CID 146523497

IUPAC3-(4-ethenyl-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl)oxy-5-fluorobenzonitrile
SMILESC=Cc1c(Oc2cc(F)cc(C#N)c2)ccc2c1C(C)(O)C(F)(F)C2(F)F
InChIInChI=1S/C19H12F5NO2/c1-3-13-15(27-12-7-10(9-25)6-11(20)8-12)5-4-14-16(13)17(2,26)19(23,24)18(14,21)22/h3-8,26H,1H2,2H3
InChIKeyAIJDFCJFYWYJFJ-UHFFFAOYSA-N
MW381.30 g/mol
LogP5.08
Rot. Bonds3

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

3-(4-ethenyl-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl)oxy-5-fluorobenzonitrile (PubChem CID 146523497) has the molecular formula C19H12F5NO2 and a molecular weight of 381.30 g/mol. Its IUPAC name is 3-(4-ethenyl-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl)oxy-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-(4-ethenyl-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl)oxy-5-fluorobenzonitrile
PubChem CID146523497
Molecular FormulaC19H12F5NO2
Molecular Weight381.30 g/mol
Exact Mass381.08
IUPAC Name3-(4-ethenyl-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl)oxy-5-fluorobenzonitrile
SMILESC=Cc1c(Oc2cc(F)cc(C#N)c2)ccc2c1C(C)(O)C(F)(F)C2(F)F
InChIInChI=1S/C19H12F5NO2/c1-3-13-15(27-12-7-10(9-25)6-11(20)8-12)5-4-14-16(13)17(2,26)19(23,24)18(14,21)22/h3-8,26H,1H2,2H3
InChIKeyAIJDFCJFYWYJFJ-UHFFFAOYSA-N
XLogP5.08
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.30
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethenyl-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl)oxy-5-fluorobenzonitrile?
The IUPAC name of 3-(4-ethenyl-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl)oxy-5-fluorobenzonitrile (CID 146523497) is 3-(4-ethenyl-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl)oxy-5-fluorobenzonitrile.
What is the SMILES notation for 3-(4-ethenyl-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl)oxy-5-fluorobenzonitrile?
The canonical SMILES for 3-(4-ethenyl-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl)oxy-5-fluorobenzonitrile is C=Cc1c(Oc2cc(F)cc(C#N)c2)ccc2c1C(C)(O)C(F)(F)C2(F)F.
What is the InChIKey of 3-(4-ethenyl-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl)oxy-5-fluorobenzonitrile?
The InChIKey is AIJDFCJFYWYJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F5NO2/c1-3-13-15(27-12-7-10(9-25)6-11(20)8-12)5-4-14-16(13)17(2,26)19(23,24)18(14,21)22/h3-8,26H,1H2,2H3.
What are the key properties of 3-(4-ethenyl-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl)oxy-5-fluorobenzonitrile?
3-(4-ethenyl-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl)oxy-5-fluorobenzonitrile has a molecular weight of 381.30 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethenyl-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl)oxy-5-fluorobenzonitrile is sourced from PubChem (CID 146523497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).