2-[[3,5-bis(trifluoromethyl)phenyl]iminomethyl]-3-hydroxyinden-1-one

C18H9F6NO2 — CID 135438778

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]iminomethyl]-3-hydroxyinden-1-one
SMILESO=C1C(/C=N/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=C(O)c2ccccc21
InChIInChI=1S/C18H9F6NO2/c19-17(20,21)9-5-10(18(22,23)24)7-11(6-9)25-8-14-15(26)12-3-1-2-4-13(12)16(14)27/h1-8,26H/b25-8+
InChIKeyDSEFYOFVZPSXLX-ZNLRHDTNSA-N
MW385.26 g/mol
LogP5.59
Rot. Bonds2

About 2-[[3,5-bis(trifluoromethyl)phenyl]iminomethyl]-3-hydroxyinden-1-one

2-[[3,5-bis(trifluoromethyl)phenyl]iminomethyl]-3-hydroxyinden-1-one (PubChem CID 135438778) has the molecular formula C18H9F6NO2 and a molecular weight of 385.26 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]iminomethyl]-3-hydroxyinden-1-one.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]iminomethyl]-3-hydroxyinden-1-one
PubChem CID135438778
Molecular FormulaC18H9F6NO2
Molecular Weight385.26 g/mol
Exact Mass385.05
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]iminomethyl]-3-hydroxyinden-1-one
SMILESO=C1C(/C=N/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=C(O)c2ccccc21
InChIInChI=1S/C18H9F6NO2/c19-17(20,21)9-5-10(18(22,23)24)7-11(6-9)25-8-14-15(26)12-3-1-2-4-13(12)16(14)27/h1-8,26H/b25-8+
InChIKeyDSEFYOFVZPSXLX-ZNLRHDTNSA-N
XLogP5.59
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.26
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]iminomethyl]-3-hydroxyinden-1-one?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]iminomethyl]-3-hydroxyinden-1-one (CID 135438778) is 2-[[3,5-bis(trifluoromethyl)phenyl]iminomethyl]-3-hydroxyinden-1-one.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]iminomethyl]-3-hydroxyinden-1-one?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]iminomethyl]-3-hydroxyinden-1-one is O=C1C(/C=N/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=C(O)c2ccccc21.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]iminomethyl]-3-hydroxyinden-1-one?
The InChIKey is DSEFYOFVZPSXLX-ZNLRHDTNSA-N. The full InChI is InChI=1S/C18H9F6NO2/c19-17(20,21)9-5-10(18(22,23)24)7-11(6-9)25-8-14-15(26)12-3-1-2-4-13(12)16(14)27/h1-8,26H/b25-8+.
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]iminomethyl]-3-hydroxyinden-1-one?
2-[[3,5-bis(trifluoromethyl)phenyl]iminomethyl]-3-hydroxyinden-1-one has a molecular weight of 385.26 g/mol, XLogP of 5.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)phenyl]iminomethyl]-3-hydroxyinden-1-one is sourced from PubChem (CID 135438778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).