3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]cyclohex-2-en-1-one

C15H15F3O2 — CID 122573548

IUPAC3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]cyclohex-2-en-1-one
SMILESO=C1C=C(C[C@@](O)(c2ccccc2)C(F)(F)F)CCC1
InChIInChI=1S/C15H15F3O2/c16-15(17,18)14(20,12-6-2-1-3-7-12)10-11-5-4-8-13(19)9-11/h1-3,6-7,9,20H,4-5,8,10H2/t14-/m1/s1
InChIKeySANDQSRKGKNDSA-CQSZACIVSA-N
MW284.28 g/mol
LogP3.51
Rot. Bonds3

About 3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]cyclohex-2-en-1-one

3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]cyclohex-2-en-1-one (PubChem CID 122573548) has the molecular formula C15H15F3O2 and a molecular weight of 284.28 g/mol. Its IUPAC name is 3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]cyclohex-2-en-1-one
PubChem CID122573548
Molecular FormulaC15H15F3O2
Molecular Weight284.28 g/mol
Exact Mass284.10
IUPAC Name3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]cyclohex-2-en-1-one
SMILESO=C1C=C(C[C@@](O)(c2ccccc2)C(F)(F)F)CCC1
InChIInChI=1S/C15H15F3O2/c16-15(17,18)14(20,12-6-2-1-3-7-12)10-11-5-4-8-13(19)9-11/h1-3,6-7,9,20H,4-5,8,10H2/t14-/m1/s1
InChIKeySANDQSRKGKNDSA-CQSZACIVSA-N
XLogP3.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 41122
Mls002638215
CID 223673
2-Hydroxy-1,2-diphenyl-1-propanone
CID 344693
4-Hydroxy-3,4-diphenyl-cyclopent-2-enone
CID 227383
3'-Trifluoromethyl [1,1'-biphenyl]-3-carboxylic acid
CID 2782716
3-Hydroxy-1,3-diphenyl-propenone
CID 84413
4-(Trifluoroacetyl)benzoic acid
CID 143579
Diphenyl(trifluoromethyl)carbinol
CID 238346
4,4,4-Trifluoro-3-hydroxy-3-phenylbutanoic acid
CID 3879446
(E)-6,6,6-trifluoro-5-hydroxy-1,5-diphenylhex-1-en-3-one
CID 5290861
6,6,7,7-Tetrafluoro-5-hydroxy-1,5-diphenyl-1-hepten-3-one
CID 5290862
2,5-Cyclohexadien-1-one, 4-hydroxy-4-phenyl-
CID 179550

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]cyclohex-2-en-1-one?
The IUPAC name of 3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]cyclohex-2-en-1-one (CID 122573548) is 3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]cyclohex-2-en-1-one is O=C1C=C(C[C@@](O)(c2ccccc2)C(F)(F)F)CCC1.
What is the InChIKey of 3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]cyclohex-2-en-1-one?
The InChIKey is SANDQSRKGKNDSA-CQSZACIVSA-N. The full InChI is InChI=1S/C15H15F3O2/c16-15(17,18)14(20,12-6-2-1-3-7-12)10-11-5-4-8-13(19)9-11/h1-3,6-7,9,20H,4-5,8,10H2/t14-/m1/s1.
What are the key properties of 3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]cyclohex-2-en-1-one?
3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]cyclohex-2-en-1-one has a molecular weight of 284.28 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]cyclohex-2-en-1-one is sourced from PubChem (CID 122573548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).