5-(3-cyano-5-methylphenoxy)-1,1,2,2-tetrafluoro-3,3-dihydroxyindene-4-carbonitrile

C18H10F4N2O3 — CID 162518173

IUPAC5-(3-cyano-5-methylphenoxy)-1,1,2,2-tetrafluoro-3,3-dihydroxyindene-4-carbonitrile
SMILESCc1cc(C#N)cc(Oc2ccc3c(c2C#N)C(O)(O)C(F)(F)C3(F)F)c1
InChIInChI=1S/C18H10F4N2O3/c1-9-4-10(7-23)6-11(5-9)27-14-3-2-13-15(12(14)8-24)17(25,26)18(21,22)16(13,19)20/h2-6,25-26H,1H3
InChIKeyIIIDRLDDYPKRBF-UHFFFAOYSA-N
MW378.28 g/mol
LogP3.41
Rot. Bonds2

About 5-(3-cyano-5-methylphenoxy)-1,1,2,2-tetrafluoro-3,3-dihydroxyindene-4-carbonitrile

5-(3-cyano-5-methylphenoxy)-1,1,2,2-tetrafluoro-3,3-dihydroxyindene-4-carbonitrile (PubChem CID 162518173) has the molecular formula C18H10F4N2O3 and a molecular weight of 378.28 g/mol. Its IUPAC name is 5-(3-cyano-5-methylphenoxy)-1,1,2,2-tetrafluoro-3,3-dihydroxyindene-4-carbonitrile.

Molecular Properties

Compound Name5-(3-cyano-5-methylphenoxy)-1,1,2,2-tetrafluoro-3,3-dihydroxyindene-4-carbonitrile
PubChem CID162518173
Molecular FormulaC18H10F4N2O3
Molecular Weight378.28 g/mol
Exact Mass378.06
IUPAC Name5-(3-cyano-5-methylphenoxy)-1,1,2,2-tetrafluoro-3,3-dihydroxyindene-4-carbonitrile
SMILESCc1cc(C#N)cc(Oc2ccc3c(c2C#N)C(O)(O)C(F)(F)C3(F)F)c1
InChIInChI=1S/C18H10F4N2O3/c1-9-4-10(7-23)6-11(5-9)27-14-3-2-13-15(12(14)8-24)17(25,26)18(21,22)16(13,19)20/h2-6,25-26H,1H3
InChIKeyIIIDRLDDYPKRBF-UHFFFAOYSA-N
XLogP3.41
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.28
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-cyano-5-methylphenoxy)-1,1,2,2-tetrafluoro-3,3-dihydroxyindene-4-carbonitrile?
The IUPAC name of 5-(3-cyano-5-methylphenoxy)-1,1,2,2-tetrafluoro-3,3-dihydroxyindene-4-carbonitrile (CID 162518173) is 5-(3-cyano-5-methylphenoxy)-1,1,2,2-tetrafluoro-3,3-dihydroxyindene-4-carbonitrile.
What is the SMILES notation for 5-(3-cyano-5-methylphenoxy)-1,1,2,2-tetrafluoro-3,3-dihydroxyindene-4-carbonitrile?
The canonical SMILES for 5-(3-cyano-5-methylphenoxy)-1,1,2,2-tetrafluoro-3,3-dihydroxyindene-4-carbonitrile is Cc1cc(C#N)cc(Oc2ccc3c(c2C#N)C(O)(O)C(F)(F)C3(F)F)c1.
What is the InChIKey of 5-(3-cyano-5-methylphenoxy)-1,1,2,2-tetrafluoro-3,3-dihydroxyindene-4-carbonitrile?
The InChIKey is IIIDRLDDYPKRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F4N2O3/c1-9-4-10(7-23)6-11(5-9)27-14-3-2-13-15(12(14)8-24)17(25,26)18(21,22)16(13,19)20/h2-6,25-26H,1H3.
What are the key properties of 5-(3-cyano-5-methylphenoxy)-1,1,2,2-tetrafluoro-3,3-dihydroxyindene-4-carbonitrile?
5-(3-cyano-5-methylphenoxy)-1,1,2,2-tetrafluoro-3,3-dihydroxyindene-4-carbonitrile has a molecular weight of 378.28 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyano-5-methylphenoxy)-1,1,2,2-tetrafluoro-3,3-dihydroxyindene-4-carbonitrile is sourced from PubChem (CID 162518173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).