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

C18H12F3NO2 — CID 135411321

IUPAC3-hydroxy-2-[C-methyl-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]inden-1-one
SMILESC/C(=N\c1ccccc1C(F)(F)F)C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C18H12F3NO2/c1-10(22-14-9-5-4-8-13(14)18(19,20)21)15-16(23)11-6-2-3-7-12(11)17(15)24/h2-9,23H,1H3/b22-10+
InChIKeyZGGUUDQWLBHPNY-LSHDLFTRSA-N
MW331.29 g/mol
LogP4.96
Rot. Bonds2

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

3-hydroxy-2-[C-methyl-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]inden-1-one (PubChem CID 135411321) has the molecular formula C18H12F3NO2 and a molecular weight of 331.29 g/mol. Its IUPAC name is 3-hydroxy-2-[C-methyl-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]inden-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[C-methyl-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]inden-1-one
PubChem CID135411321
Molecular FormulaC18H12F3NO2
Molecular Weight331.29 g/mol
Exact Mass331.08
IUPAC Name3-hydroxy-2-[C-methyl-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]inden-1-one
SMILESC/C(=N\c1ccccc1C(F)(F)F)C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C18H12F3NO2/c1-10(22-14-9-5-4-8-13(14)18(19,20)21)15-16(23)11-6-2-3-7-12(11)17(15)24/h2-9,23H,1H3/b22-10+
InChIKeyZGGUUDQWLBHPNY-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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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[C-methyl-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]inden-1-one?
The IUPAC name of 3-hydroxy-2-[C-methyl-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]inden-1-one (CID 135411321) is 3-hydroxy-2-[C-methyl-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]inden-1-one.
What is the SMILES notation for 3-hydroxy-2-[C-methyl-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]inden-1-one?
The canonical SMILES for 3-hydroxy-2-[C-methyl-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]inden-1-one is C/C(=N\c1ccccc1C(F)(F)F)C1=C(O)c2ccccc2C1=O.
What is the InChIKey of 3-hydroxy-2-[C-methyl-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]inden-1-one?
The InChIKey is ZGGUUDQWLBHPNY-LSHDLFTRSA-N. The full InChI is InChI=1S/C18H12F3NO2/c1-10(22-14-9-5-4-8-13(14)18(19,20)21)15-16(23)11-6-2-3-7-12(11)17(15)24/h2-9,23H,1H3/b22-10+.
What are the key properties of 3-hydroxy-2-[C-methyl-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]inden-1-one?
3-hydroxy-2-[C-methyl-N-[2-(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-[2-(trifluoromethyl)phenyl]carbonimidoyl]inden-1-one is sourced from PubChem (CID 135411321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).