(2E)-5,5-dimethyl-3-phenylimino-2-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexan-1-one

C16H16F3NO2 — CID 137176089

IUPAC(2E)-5,5-dimethyl-3-phenylimino-2-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexan-1-one
SMILESCC1(C)CC(=O)C(=C(/O)C(F)(F)F)/C(=N/c2ccccc2)C1
InChIInChI=1S/C16H16F3NO2/c1-15(2)8-11(20-10-6-4-3-5-7-10)13(12(21)9-15)14(22)16(17,18)19/h3-7,22H,8-9H2,1-2H3/b14-13+,20-11+
InChIKeyYUTSHNNBOGBLHX-PTGGQRNNSA-N
MW311.30 g/mol
LogP4.52
Rot. Bonds1

About (2E)-5,5-dimethyl-3-phenylimino-2-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexan-1-one

(2E)-5,5-dimethyl-3-phenylimino-2-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexan-1-one (PubChem CID 137176089) has the molecular formula C16H16F3NO2 and a molecular weight of 311.30 g/mol. Its IUPAC name is (2E)-5,5-dimethyl-3-phenylimino-2-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexan-1-one.

Molecular Properties

Compound Name(2E)-5,5-dimethyl-3-phenylimino-2-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexan-1-one
PubChem CID137176089
Molecular FormulaC16H16F3NO2
Molecular Weight311.30 g/mol
Exact Mass311.11
IUPAC Name(2E)-5,5-dimethyl-3-phenylimino-2-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexan-1-one
SMILESCC1(C)CC(=O)C(=C(/O)C(F)(F)F)/C(=N/c2ccccc2)C1
InChIInChI=1S/C16H16F3NO2/c1-15(2)8-11(20-10-6-4-3-5-7-10)13(12(21)9-15)14(22)16(17,18)19/h3-7,22H,8-9H2,1-2H3/b14-13+,20-11+
InChIKeyYUTSHNNBOGBLHX-PTGGQRNNSA-N
XLogP4.52
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-3-(4-fluorophenyl)imino-2-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one
CID 137176132
(2E)-2-(1-hydroxybutylidene)-3-[4-[[(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]phenyl]imino-5,5-dimethylcyclohexan-1-one
CID 135548072
(2Z)-3-(4-aminophenyl)imino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 137265587
(2E)-2-(1-hydroxypropylidene)-5,5-dimethyl-3-pyridin-4-yliminocyclohexan-1-one
CID 135455703
(2E)-2-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-3-(4-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one
CID 135421530
2-(1-hydroxy-2-phenylethylidene)-3-(3-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one
CID 135497712
2-[4-[4,4-dimethyl-2-(4-methylphenyl)imino-6-oxocyclohexylidene]-4-hydroxybutyl]isoindole-1,3-dione
CID 135448647
2-(1-hydroxybutylidene)-5,5-dimethyl-3-naphthalen-1-yliminocyclohexan-1-one
CID 135400675
2-(1-hydroxypentylidene)-5,5-dimethyl-3-(3-nitrophenyl)iminocyclohexan-1-one
CID 135536194
(2E)-3-benzylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135531529
2-[[(2E)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid
CID 135608787
2-[(4Z)-4-hydroxy-4-[2-(3-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]butyl]isoindole-1,3-dione
CID 135517656

Frequently Asked Questions

What is the IUPAC name of (2E)-5,5-dimethyl-3-phenylimino-2-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexan-1-one?
The IUPAC name of (2E)-5,5-dimethyl-3-phenylimino-2-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexan-1-one (CID 137176089) is (2E)-5,5-dimethyl-3-phenylimino-2-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexan-1-one.
What is the SMILES notation for (2E)-5,5-dimethyl-3-phenylimino-2-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexan-1-one?
The canonical SMILES for (2E)-5,5-dimethyl-3-phenylimino-2-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexan-1-one is CC1(C)CC(=O)C(=C(/O)C(F)(F)F)/C(=N/c2ccccc2)C1.
What is the InChIKey of (2E)-5,5-dimethyl-3-phenylimino-2-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexan-1-one?
The InChIKey is YUTSHNNBOGBLHX-PTGGQRNNSA-N. The full InChI is InChI=1S/C16H16F3NO2/c1-15(2)8-11(20-10-6-4-3-5-7-10)13(12(21)9-15)14(22)16(17,18)19/h3-7,22H,8-9H2,1-2H3/b14-13+,20-11+.
What are the key properties of (2E)-5,5-dimethyl-3-phenylimino-2-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexan-1-one?
(2E)-5,5-dimethyl-3-phenylimino-2-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexan-1-one has a molecular weight of 311.30 g/mol, XLogP of 4.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5,5-dimethyl-3-phenylimino-2-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexan-1-one is sourced from PubChem (CID 137176089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).