5-(3-cyano-5-fluorophenoxy)-1,1,2,2-tetrafluoro-3-hydroxy-3-methylindene-4-carbonitrile

C18H9F5N2O2 — CID 146523980

IUPAC5-(3-cyano-5-fluorophenoxy)-1,1,2,2-tetrafluoro-3-hydroxy-3-methylindene-4-carbonitrile
SMILESCC1(O)c2c(ccc(Oc3cc(F)cc(C#N)c3)c2C#N)C(F)(F)C1(F)F
InChIInChI=1S/C18H9F5N2O2/c1-16(26)15-12(8-25)14(3-2-13(15)17(20,21)18(16,22)23)27-11-5-9(7-24)4-10(19)6-11/h2-6,26H,1H3
InChIKeyQNLOZMOQNIVKJU-UHFFFAOYSA-N
MW380.27 g/mol
LogP4.31
Rot. Bonds2

About 5-(3-cyano-5-fluorophenoxy)-1,1,2,2-tetrafluoro-3-hydroxy-3-methylindene-4-carbonitrile

5-(3-cyano-5-fluorophenoxy)-1,1,2,2-tetrafluoro-3-hydroxy-3-methylindene-4-carbonitrile (PubChem CID 146523980) has the molecular formula C18H9F5N2O2 and a molecular weight of 380.27 g/mol. Its IUPAC name is 5-(3-cyano-5-fluorophenoxy)-1,1,2,2-tetrafluoro-3-hydroxy-3-methylindene-4-carbonitrile.

Molecular Properties

Compound Name5-(3-cyano-5-fluorophenoxy)-1,1,2,2-tetrafluoro-3-hydroxy-3-methylindene-4-carbonitrile
PubChem CID146523980
Molecular FormulaC18H9F5N2O2
Molecular Weight380.27 g/mol
Exact Mass380.06
IUPAC Name5-(3-cyano-5-fluorophenoxy)-1,1,2,2-tetrafluoro-3-hydroxy-3-methylindene-4-carbonitrile
SMILESCC1(O)c2c(ccc(Oc3cc(F)cc(C#N)c3)c2C#N)C(F)(F)C1(F)F
InChIInChI=1S/C18H9F5N2O2/c1-16(26)15-12(8-25)14(3-2-13(15)17(20,21)18(16,22)23)27-11-5-9(7-24)4-10(19)6-11/h2-6,26H,1H3
InChIKeyQNLOZMOQNIVKJU-UHFFFAOYSA-N
XLogP4.31
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-(3-cyano-5-fluorophenoxy)-1,1,2,2-tetrafluoro-3-hydroxy-3-methylindene-4-carbonitrile?
The IUPAC name of 5-(3-cyano-5-fluorophenoxy)-1,1,2,2-tetrafluoro-3-hydroxy-3-methylindene-4-carbonitrile (CID 146523980) is 5-(3-cyano-5-fluorophenoxy)-1,1,2,2-tetrafluoro-3-hydroxy-3-methylindene-4-carbonitrile.
What is the SMILES notation for 5-(3-cyano-5-fluorophenoxy)-1,1,2,2-tetrafluoro-3-hydroxy-3-methylindene-4-carbonitrile?
The canonical SMILES for 5-(3-cyano-5-fluorophenoxy)-1,1,2,2-tetrafluoro-3-hydroxy-3-methylindene-4-carbonitrile is CC1(O)c2c(ccc(Oc3cc(F)cc(C#N)c3)c2C#N)C(F)(F)C1(F)F.
What is the InChIKey of 5-(3-cyano-5-fluorophenoxy)-1,1,2,2-tetrafluoro-3-hydroxy-3-methylindene-4-carbonitrile?
The InChIKey is QNLOZMOQNIVKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F5N2O2/c1-16(26)15-12(8-25)14(3-2-13(15)17(20,21)18(16,22)23)27-11-5-9(7-24)4-10(19)6-11/h2-6,26H,1H3.
What are the key properties of 5-(3-cyano-5-fluorophenoxy)-1,1,2,2-tetrafluoro-3-hydroxy-3-methylindene-4-carbonitrile?
5-(3-cyano-5-fluorophenoxy)-1,1,2,2-tetrafluoro-3-hydroxy-3-methylindene-4-carbonitrile has a molecular weight of 380.27 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyano-5-fluorophenoxy)-1,1,2,2-tetrafluoro-3-hydroxy-3-methylindene-4-carbonitrile is sourced from PubChem (CID 146523980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).