3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]iminomethyl]inden-1-one

C17H10F3NO3 — CID 135507129

IUPAC3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]iminomethyl]inden-1-one
SMILESO=C1C(/C=N/c2ccc(OC(F)(F)F)cc2)=C(O)c2ccccc21
InChIInChI=1S/C17H10F3NO3/c18-17(19,20)24-11-7-5-10(6-8-11)21-9-14-15(22)12-3-1-2-4-13(12)16(14)23/h1-9,22H/b21-9+
InChIKeyMMKIVJYKYPACND-ZVBGSRNCSA-N
MW333.27 g/mol
LogP4.45
Rot. Bonds3

About 3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]iminomethyl]inden-1-one

3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]iminomethyl]inden-1-one (PubChem CID 135507129) has the molecular formula C17H10F3NO3 and a molecular weight of 333.27 g/mol. Its IUPAC name is 3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]iminomethyl]inden-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]iminomethyl]inden-1-one
PubChem CID135507129
Molecular FormulaC17H10F3NO3
Molecular Weight333.27 g/mol
Exact Mass333.06
IUPAC Name3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]iminomethyl]inden-1-one
SMILESO=C1C(/C=N/c2ccc(OC(F)(F)F)cc2)=C(O)c2ccccc21
InChIInChI=1S/C17H10F3NO3/c18-17(19,20)24-11-7-5-10(6-8-11)21-9-14-15(22)12-3-1-2-4-13(12)16(14)23/h1-9,22H/b21-9+
InChIKeyMMKIVJYKYPACND-ZVBGSRNCSA-N
XLogP4.45
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]iminomethyl]inden-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]iminomethyl]inden-1-one?
The IUPAC name of 3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]iminomethyl]inden-1-one (CID 135507129) is 3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]iminomethyl]inden-1-one.
What is the SMILES notation for 3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]iminomethyl]inden-1-one?
The canonical SMILES for 3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]iminomethyl]inden-1-one is O=C1C(/C=N/c2ccc(OC(F)(F)F)cc2)=C(O)c2ccccc21.
What is the InChIKey of 3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]iminomethyl]inden-1-one?
The InChIKey is MMKIVJYKYPACND-ZVBGSRNCSA-N. The full InChI is InChI=1S/C17H10F3NO3/c18-17(19,20)24-11-7-5-10(6-8-11)21-9-14-15(22)12-3-1-2-4-13(12)16(14)23/h1-9,22H/b21-9+.
What are the key properties of 3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]iminomethyl]inden-1-one?
3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]iminomethyl]inden-1-one has a molecular weight of 333.27 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]iminomethyl]inden-1-one is sourced from PubChem (CID 135507129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).