3-hydroxy-2-[[2-hydroxy-5-(trifluoromethyl)phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one

C16H16F3NO3 — CID 135659940

IUPAC3-hydroxy-2-[[2-hydroxy-5-(trifluoromethyl)phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/c2cc(C(F)(F)F)ccc2O)=C(O)C1
InChIInChI=1S/C16H16F3NO3/c1-15(2)6-13(22)10(14(23)7-15)8-20-11-5-9(16(17,18)19)3-4-12(11)21/h3-5,8,21-22H,6-7H2,1-2H3/b20-8+
InChIKeyFNCCGVKVHSLEHU-DNTJNYDQSA-N
MW327.30 g/mol
LogP4.31
Rot. Bonds2

About 3-hydroxy-2-[[2-hydroxy-5-(trifluoromethyl)phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one

3-hydroxy-2-[[2-hydroxy-5-(trifluoromethyl)phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135659940) has the molecular formula C16H16F3NO3 and a molecular weight of 327.30 g/mol. Its IUPAC name is 3-hydroxy-2-[[2-hydroxy-5-(trifluoromethyl)phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[[2-hydroxy-5-(trifluoromethyl)phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135659940
Molecular FormulaC16H16F3NO3
Molecular Weight327.30 g/mol
Exact Mass327.11
IUPAC Name3-hydroxy-2-[[2-hydroxy-5-(trifluoromethyl)phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/c2cc(C(F)(F)F)ccc2O)=C(O)C1
InChIInChI=1S/C16H16F3NO3/c1-15(2)6-13(22)10(14(23)7-15)8-20-11-5-9(16(17,18)19)3-4-12(11)21/h3-5,8,21-22H,6-7H2,1-2H3/b20-8+
InChIKeyFNCCGVKVHSLEHU-DNTJNYDQSA-N
XLogP4.31
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2-[[3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 170908195
3-hydroxy-2-[[4-[4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenoxy]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135492765
3-hydroxy-2-[(2-methoxy-4-nitrophenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135401765
2-[(2-benzoyl-4-chlorophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135957505
2-[(4-anilinophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135457773
3-hydroxy-5,5-dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]cyclohex-2-en-1-one
CID 135401638
3-hydroxy-5,5-dimethyl-2-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]cyclohex-2-en-1-one
CID 135411656
2-[(3-chloro-4-methoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135591453
3-hydroxy-5,5-dimethyl-2-[(4-phenoxyphenyl)iminomethyl]cyclohex-2-en-1-one
CID 135678181
2-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 137203920
(2R)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-4-methylpentanoic acid
CID 136765091
2-(cyclopentyliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135530987

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[2-hydroxy-5-(trifluoromethyl)phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[[2-hydroxy-5-(trifluoromethyl)phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one (CID 135659940) is 3-hydroxy-2-[[2-hydroxy-5-(trifluoromethyl)phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[[2-hydroxy-5-(trifluoromethyl)phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[[2-hydroxy-5-(trifluoromethyl)phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C(/C=N/c2cc(C(F)(F)F)ccc2O)=C(O)C1.
What is the InChIKey of 3-hydroxy-2-[[2-hydroxy-5-(trifluoromethyl)phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is FNCCGVKVHSLEHU-DNTJNYDQSA-N. The full InChI is InChI=1S/C16H16F3NO3/c1-15(2)6-13(22)10(14(23)7-15)8-20-11-5-9(16(17,18)19)3-4-12(11)21/h3-5,8,21-22H,6-7H2,1-2H3/b20-8+.
What are the key properties of 3-hydroxy-2-[[2-hydroxy-5-(trifluoromethyl)phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one?
3-hydroxy-2-[[2-hydroxy-5-(trifluoromethyl)phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 327.30 g/mol, XLogP of 4.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[2-hydroxy-5-(trifluoromethyl)phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135659940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).