trans-(2R,4R)-4-phenyl-2-(2,2,2-trifluoroacetyl)cyclohexan-1-one

C14H13F3O2 — CID 98107848

IUPACtrans-(2R,4R)-4-phenyl-2-(2,2,2-trifluoroacetyl)cyclohexan-1-one
SMILESO=C1CC[C@@H](c2ccccc2)C[C@H]1C(=O)C(F)(F)F
InChIInChI=1S/C14H13F3O2/c15-14(16,17)13(19)11-8-10(6-7-12(11)18)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10-,11-/m1/s1
InChIKeySUZJLDFEUUTROO-GHMZBOCLSA-N
MW270.25 g/mol
LogP3.27
Rot. Bonds2

About trans-(2R,4R)-4-phenyl-2-(2,2,2-trifluoroacetyl)cyclohexan-1-one

trans-(2R,4R)-4-phenyl-2-(2,2,2-trifluoroacetyl)cyclohexan-1-one (PubChem CID 98107848) has the molecular formula C14H13F3O2 and a molecular weight of 270.25 g/mol. Its IUPAC name is trans-(2R,4R)-4-phenyl-2-(2,2,2-trifluoroacetyl)cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2R,4R)-4-phenyl-2-(2,2,2-trifluoroacetyl)cyclohexan-1-one
PubChem CID98107848
Molecular FormulaC14H13F3O2
Molecular Weight270.25 g/mol
Exact Mass270.09
IUPAC Nametrans-(2R,4R)-4-phenyl-2-(2,2,2-trifluoroacetyl)cyclohexan-1-one
SMILESO=C1CC[C@@H](c2ccccc2)C[C@H]1C(=O)C(F)(F)F
InChIInChI=1S/C14H13F3O2/c15-14(16,17)13(19)11-8-10(6-7-12(11)18)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10-,11-/m1/s1
InChIKeySUZJLDFEUUTROO-GHMZBOCLSA-N
XLogP3.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-phenyl-2,6-bis(2,2,2-trifluoroacetyl)cyclohexan-1-one
CID 57366915
2-(cyclopropanecarbonyl)-4-phenylcyclohexan-1-one
CID 63319560
methyl 2-oxo-5-phenylcyclohexane-1-carboxylate
CID 77230423
2-(2,2-dimethoxyacetyl)-4-phenylcyclohexan-1-one
CID 62745199
2-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-4-phenylcyclohexan-1-one
CID 155397135
[(1R,5R)-2-oxo-5-phenylcyclohexyl] benzoate
CID 57341028
2,2,2-trifluoro-1-[(1R,2R)-2-phenylcyclopropyl]ethanone
CID 45081115
2-cycloheptyl-4-phenylcyclohexan-1-one
CID 82928864
2-nitro-4-phenylcyclohexan-1-one
CID 10932938
2-[(2-bromophenyl)methyl]-4-phenylcyclohexan-1-one
CID 63399765
2-[(1-hydroxycyclopentyl)methyl]-4-phenylcyclohexan-1-one
CID 79417154
cis-(1R,2S)-4-phenylcyclohexane-1,2-dicarboxylic acid
CID 58895627

Frequently Asked Questions

What is the IUPAC name of trans-(2R,4R)-4-phenyl-2-(2,2,2-trifluoroacetyl)cyclohexan-1-one?
The IUPAC name of trans-(2R,4R)-4-phenyl-2-(2,2,2-trifluoroacetyl)cyclohexan-1-one (CID 98107848) is trans-(2R,4R)-4-phenyl-2-(2,2,2-trifluoroacetyl)cyclohexan-1-one.
What is the SMILES notation for trans-(2R,4R)-4-phenyl-2-(2,2,2-trifluoroacetyl)cyclohexan-1-one?
The canonical SMILES for trans-(2R,4R)-4-phenyl-2-(2,2,2-trifluoroacetyl)cyclohexan-1-one is O=C1CC[C@@H](c2ccccc2)C[C@H]1C(=O)C(F)(F)F.
What is the InChIKey of trans-(2R,4R)-4-phenyl-2-(2,2,2-trifluoroacetyl)cyclohexan-1-one?
The InChIKey is SUZJLDFEUUTROO-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H13F3O2/c15-14(16,17)13(19)11-8-10(6-7-12(11)18)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10-,11-/m1/s1.
What are the key properties of trans-(2R,4R)-4-phenyl-2-(2,2,2-trifluoroacetyl)cyclohexan-1-one?
trans-(2R,4R)-4-phenyl-2-(2,2,2-trifluoroacetyl)cyclohexan-1-one has a molecular weight of 270.25 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,4R)-4-phenyl-2-(2,2,2-trifluoroacetyl)cyclohexan-1-one is sourced from PubChem (CID 98107848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).