3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(4-methylphenyl)propyl]cyclohex-2-en-1-one

C16H17F3O2 — CID 122573556

IUPAC3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(4-methylphenyl)propyl]cyclohex-2-en-1-one
SMILESCc1ccc([C@](O)(CC2=CC(=O)CCC2)C(F)(F)F)cc1
InChIInChI=1S/C16H17F3O2/c1-11-5-7-13(8-6-11)15(21,16(17,18)19)10-12-3-2-4-14(20)9-12/h5-9,21H,2-4,10H2,1H3/t15-/m1/s1
InChIKeyHLVKJYDILIVTLF-OAHLLOKOSA-N
MW298.30 g/mol
LogP3.81
Rot. Bonds3

About 3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(4-methylphenyl)propyl]cyclohex-2-en-1-one

3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(4-methylphenyl)propyl]cyclohex-2-en-1-one (PubChem CID 122573556) has the molecular formula C16H17F3O2 and a molecular weight of 298.30 g/mol. Its IUPAC name is 3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(4-methylphenyl)propyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(4-methylphenyl)propyl]cyclohex-2-en-1-one
PubChem CID122573556
Molecular FormulaC16H17F3O2
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Name3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(4-methylphenyl)propyl]cyclohex-2-en-1-one
SMILESCc1ccc([C@](O)(CC2=CC(=O)CCC2)C(F)(F)F)cc1
InChIInChI=1S/C16H17F3O2/c1-11-5-7-13(8-6-11)15(21,16(17,18)19)10-12-3-2-4-14(20)9-12/h5-9,21H,2-4,10H2,1H3/t15-/m1/s1
InChIKeyHLVKJYDILIVTLF-OAHLLOKOSA-N
XLogP3.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(4-methylphenyl)propyl]cyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(4-methylphenyl)propyl]cyclohex-2-en-1-one?
The IUPAC name of 3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(4-methylphenyl)propyl]cyclohex-2-en-1-one (CID 122573556) is 3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(4-methylphenyl)propyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(4-methylphenyl)propyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(4-methylphenyl)propyl]cyclohex-2-en-1-one is Cc1ccc([C@](O)(CC2=CC(=O)CCC2)C(F)(F)F)cc1.
What is the InChIKey of 3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(4-methylphenyl)propyl]cyclohex-2-en-1-one?
The InChIKey is HLVKJYDILIVTLF-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H17F3O2/c1-11-5-7-13(8-6-11)15(21,16(17,18)19)10-12-3-2-4-14(20)9-12/h5-9,21H,2-4,10H2,1H3/t15-/m1/s1.
What are the key properties of 3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(4-methylphenyl)propyl]cyclohex-2-en-1-one?
3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(4-methylphenyl)propyl]cyclohex-2-en-1-one has a molecular weight of 298.30 g/mol, XLogP of 3.81, 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-(4-methylphenyl)propyl]cyclohex-2-en-1-one is sourced from PubChem (CID 122573556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).