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

C19H14F5NO2 — CID 146486889

IUPAC3-(4-ethyl-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl)oxy-5-fluorobenzonitrile
SMILESCCc1c(Oc2cc(F)cc(C#N)c2)ccc2c1C(C)(O)C(F)(F)C2(F)F
InChIInChI=1S/C19H14F5NO2/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/h4-8,26H,3H2,1-2H3
InChIKeyHJWSVBADJZVPQV-UHFFFAOYSA-N
MW383.32 g/mol
LogP5.00
Rot. Bonds3

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

3-(4-ethyl-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl)oxy-5-fluorobenzonitrile (PubChem CID 146486889) has the molecular formula C19H14F5NO2 and a molecular weight of 383.32 g/mol. Its IUPAC name is 3-(4-ethyl-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl)oxy-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-(4-ethyl-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl)oxy-5-fluorobenzonitrile
PubChem CID146486889
Molecular FormulaC19H14F5NO2
Molecular Weight383.32 g/mol
Exact Mass383.09
IUPAC Name3-(4-ethyl-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl)oxy-5-fluorobenzonitrile
SMILESCCc1c(Oc2cc(F)cc(C#N)c2)ccc2c1C(C)(O)C(F)(F)C2(F)F
InChIInChI=1S/C19H14F5NO2/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/h4-8,26H,3H2,1-2H3
InChIKeyHJWSVBADJZVPQV-UHFFFAOYSA-N
XLogP5.00
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.32
LogP ≤ 55.00
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-ethyl-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl)oxy-5-fluorobenzonitrile?
The IUPAC name of 3-(4-ethyl-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl)oxy-5-fluorobenzonitrile (CID 146486889) is 3-(4-ethyl-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl)oxy-5-fluorobenzonitrile.
What is the SMILES notation for 3-(4-ethyl-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl)oxy-5-fluorobenzonitrile?
The canonical SMILES for 3-(4-ethyl-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl)oxy-5-fluorobenzonitrile is CCc1c(Oc2cc(F)cc(C#N)c2)ccc2c1C(C)(O)C(F)(F)C2(F)F.
What is the InChIKey of 3-(4-ethyl-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl)oxy-5-fluorobenzonitrile?
The InChIKey is HJWSVBADJZVPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F5NO2/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/h4-8,26H,3H2,1-2H3.
What are the key properties of 3-(4-ethyl-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl)oxy-5-fluorobenzonitrile?
3-(4-ethyl-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl)oxy-5-fluorobenzonitrile has a molecular weight of 383.32 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl)oxy-5-fluorobenzonitrile is sourced from PubChem (CID 146486889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).