3-hydroxy-5,5-dimethyl-2-[[4-(trifluoromethoxy)phenyl]iminomethyl]cyclohex-2-en-1-one

C16H16F3NO3 — CID 135501316

IUPAC3-hydroxy-5,5-dimethyl-2-[[4-(trifluoromethoxy)phenyl]iminomethyl]cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/c2ccc(OC(F)(F)F)cc2)=C(O)C1
InChIInChI=1S/C16H16F3NO3/c1-15(2)7-13(21)12(14(22)8-15)9-20-10-3-5-11(6-4-10)23-16(17,18)19/h3-6,9,21H,7-8H2,1-2H3/b20-9+
InChIKeyRYEGUCLBKKPIHL-AWQFTUOYSA-N
MW327.30 g/mol
LogP4.49
Rot. Bonds3

About 3-hydroxy-5,5-dimethyl-2-[[4-(trifluoromethoxy)phenyl]iminomethyl]cyclohex-2-en-1-one

3-hydroxy-5,5-dimethyl-2-[[4-(trifluoromethoxy)phenyl]iminomethyl]cyclohex-2-en-1-one (PubChem CID 135501316) has the molecular formula C16H16F3NO3 and a molecular weight of 327.30 g/mol. Its IUPAC name is 3-hydroxy-5,5-dimethyl-2-[[4-(trifluoromethoxy)phenyl]iminomethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5,5-dimethyl-2-[[4-(trifluoromethoxy)phenyl]iminomethyl]cyclohex-2-en-1-one
PubChem CID135501316
Molecular FormulaC16H16F3NO3
Molecular Weight327.30 g/mol
Exact Mass327.11
IUPAC Name3-hydroxy-5,5-dimethyl-2-[[4-(trifluoromethoxy)phenyl]iminomethyl]cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/c2ccc(OC(F)(F)F)cc2)=C(O)C1
InChIInChI=1S/C16H16F3NO3/c1-15(2)7-13(21)12(14(22)8-15)9-20-10-3-5-11(6-4-10)23-16(17,18)19/h3-6,9,21H,7-8H2,1-2H3/b20-9+
InChIKeyRYEGUCLBKKPIHL-AWQFTUOYSA-N
XLogP4.49
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5,5-dimethyl-2-[[4-(trifluoromethoxy)phenyl]iminomethyl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5,5-dimethyl-2-[[4-(trifluoromethoxy)phenyl]iminomethyl]cyclohex-2-en-1-one (CID 135501316) is 3-hydroxy-5,5-dimethyl-2-[[4-(trifluoromethoxy)phenyl]iminomethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5,5-dimethyl-2-[[4-(trifluoromethoxy)phenyl]iminomethyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5,5-dimethyl-2-[[4-(trifluoromethoxy)phenyl]iminomethyl]cyclohex-2-en-1-one is CC1(C)CC(=O)C(/C=N/c2ccc(OC(F)(F)F)cc2)=C(O)C1.
What is the InChIKey of 3-hydroxy-5,5-dimethyl-2-[[4-(trifluoromethoxy)phenyl]iminomethyl]cyclohex-2-en-1-one?
The InChIKey is RYEGUCLBKKPIHL-AWQFTUOYSA-N. The full InChI is InChI=1S/C16H16F3NO3/c1-15(2)7-13(21)12(14(22)8-15)9-20-10-3-5-11(6-4-10)23-16(17,18)19/h3-6,9,21H,7-8H2,1-2H3/b20-9+.
What are the key properties of 3-hydroxy-5,5-dimethyl-2-[[4-(trifluoromethoxy)phenyl]iminomethyl]cyclohex-2-en-1-one?
3-hydroxy-5,5-dimethyl-2-[[4-(trifluoromethoxy)phenyl]iminomethyl]cyclohex-2-en-1-one has a molecular weight of 327.30 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5,5-dimethyl-2-[[4-(trifluoromethoxy)phenyl]iminomethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 135501316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).