3-hydroxy-2-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]inden-1-one

C18H12F3NO2 — CID 135442008

IUPAC3-hydroxy-2-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]inden-1-one
SMILESC/C(=N\c1cccc(C(F)(F)F)c1)C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C18H12F3NO2/c1-10(22-12-6-4-5-11(9-12)18(19,20)21)15-16(23)13-7-2-3-8-14(13)17(15)24/h2-9,23H,1H3/b22-10+
InChIKeyRYQSLZMXFIILHO-LSHDLFTRSA-N
MW331.29 g/mol
LogP4.96
Rot. Bonds2

About 3-hydroxy-2-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]inden-1-one

3-hydroxy-2-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]inden-1-one (PubChem CID 135442008) has the molecular formula C18H12F3NO2 and a molecular weight of 331.29 g/mol. Its IUPAC name is 3-hydroxy-2-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]inden-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]inden-1-one
PubChem CID135442008
Molecular FormulaC18H12F3NO2
Molecular Weight331.29 g/mol
Exact Mass331.08
IUPAC Name3-hydroxy-2-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]inden-1-one
SMILESC/C(=N\c1cccc(C(F)(F)F)c1)C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C18H12F3NO2/c1-10(22-12-6-4-5-11(9-12)18(19,20)21)15-16(23)13-7-2-3-8-14(13)17(15)24/h2-9,23H,1H3/b22-10+
InChIKeyRYQSLZMXFIILHO-LSHDLFTRSA-N
XLogP4.96
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 54.96
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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Related Compounds

2-[N-(3-acetylphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
CID 135470599
2-[N-(5-chloro-2-hydroxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
CID 135488854
2-methyl-N'-[3-(trifluoromethyl)phenyl]propanimidamide
CID 58663964
N-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide
CID 135519558
dihydroxy(oxo)azanium;2-[3-(trifluoromethyl)phenyl]guanidine
CID 6333667
3-hydroxy-2-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]inden-1-one
CID 135411342
4-methylphenol;1-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]iminopropan-2-one
CID 143928953
N-(2-methylanilino)-2-oxo-N'-[3-(trifluoromethyl)phenyl]propanimidamide
CID 10914632
3-(trifluoromethyl)-N'-[3-(trifluoromethyl)phenyl]benzenecarboximidamide
CID 4269086
1-(3,4-dihydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
CID 135464293
N-phenyl-1-[4-(trifluoromethyl)phenyl]ethanimine
CID 11300013
N-phenyl-1-[4-(trifluoromethyl)phenyl]ethan(15N)imine
CID 177400507

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]inden-1-one?
The IUPAC name of 3-hydroxy-2-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]inden-1-one (CID 135442008) is 3-hydroxy-2-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]inden-1-one.
What is the SMILES notation for 3-hydroxy-2-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]inden-1-one?
The canonical SMILES for 3-hydroxy-2-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]inden-1-one is C/C(=N\c1cccc(C(F)(F)F)c1)C1=C(O)c2ccccc2C1=O.
What is the InChIKey of 3-hydroxy-2-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]inden-1-one?
The InChIKey is RYQSLZMXFIILHO-LSHDLFTRSA-N. The full InChI is InChI=1S/C18H12F3NO2/c1-10(22-12-6-4-5-11(9-12)18(19,20)21)15-16(23)13-7-2-3-8-14(13)17(15)24/h2-9,23H,1H3/b22-10+.
What are the key properties of 3-hydroxy-2-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]inden-1-one?
3-hydroxy-2-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]inden-1-one has a molecular weight of 331.29 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]inden-1-one is sourced from PubChem (CID 135442008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).