(2R)-1,1,1-trifluoro-2-[(S)-hydroxy(phenyl)methyl]-4,4-dimethyl-5-phenylpentan-3-one

C20H21F3O2 — CID 139119295

IUPAC(2R)-1,1,1-trifluoro-2-[(S)-hydroxy(phenyl)methyl]-4,4-dimethyl-5-phenylpentan-3-one
SMILESCC(C)(Cc1ccccc1)C(=O)[C@@H]([C@H](O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H21F3O2/c1-19(2,13-14-9-5-3-6-10-14)18(25)16(20(21,22)23)17(24)15-11-7-4-8-12-15/h3-12,16-17,24H,13H2,1-2H3/t16-,17-/m1/s1
InChIKeyHFIDJRNOCNEYTG-IAGOWNOFSA-N
MW350.38 g/mol
LogP4.74
Rot. Bonds6

About (2R)-1,1,1-trifluoro-2-[(S)-hydroxy(phenyl)methyl]-4,4-dimethyl-5-phenylpentan-3-one

(2R)-1,1,1-trifluoro-2-[(S)-hydroxy(phenyl)methyl]-4,4-dimethyl-5-phenylpentan-3-one (PubChem CID 139119295) has the molecular formula C20H21F3O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is (2R)-1,1,1-trifluoro-2-[(S)-hydroxy(phenyl)methyl]-4,4-dimethyl-5-phenylpentan-3-one.

Molecular Properties

Compound Name(2R)-1,1,1-trifluoro-2-[(S)-hydroxy(phenyl)methyl]-4,4-dimethyl-5-phenylpentan-3-one
PubChem CID139119295
Molecular FormulaC20H21F3O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Name(2R)-1,1,1-trifluoro-2-[(S)-hydroxy(phenyl)methyl]-4,4-dimethyl-5-phenylpentan-3-one
SMILESCC(C)(Cc1ccccc1)C(=O)[C@@H]([C@H](O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H21F3O2/c1-19(2,13-14-9-5-3-6-10-14)18(25)16(20(21,22)23)17(24)15-11-7-4-8-12-15/h3-12,16-17,24H,13H2,1-2H3/t16-,17-/m1/s1
InChIKeyHFIDJRNOCNEYTG-IAGOWNOFSA-N
XLogP4.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-1,1,1-trifluoro-2-[(S)-hydroxy(phenyl)methyl]-4,4-dimethyl-5-phenylpentan-3-one?
The IUPAC name of (2R)-1,1,1-trifluoro-2-[(S)-hydroxy(phenyl)methyl]-4,4-dimethyl-5-phenylpentan-3-one (CID 139119295) is (2R)-1,1,1-trifluoro-2-[(S)-hydroxy(phenyl)methyl]-4,4-dimethyl-5-phenylpentan-3-one.
What is the SMILES notation for (2R)-1,1,1-trifluoro-2-[(S)-hydroxy(phenyl)methyl]-4,4-dimethyl-5-phenylpentan-3-one?
The canonical SMILES for (2R)-1,1,1-trifluoro-2-[(S)-hydroxy(phenyl)methyl]-4,4-dimethyl-5-phenylpentan-3-one is CC(C)(Cc1ccccc1)C(=O)[C@@H]([C@H](O)c1ccccc1)C(F)(F)F.
What is the InChIKey of (2R)-1,1,1-trifluoro-2-[(S)-hydroxy(phenyl)methyl]-4,4-dimethyl-5-phenylpentan-3-one?
The InChIKey is HFIDJRNOCNEYTG-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H21F3O2/c1-19(2,13-14-9-5-3-6-10-14)18(25)16(20(21,22)23)17(24)15-11-7-4-8-12-15/h3-12,16-17,24H,13H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of (2R)-1,1,1-trifluoro-2-[(S)-hydroxy(phenyl)methyl]-4,4-dimethyl-5-phenylpentan-3-one?
(2R)-1,1,1-trifluoro-2-[(S)-hydroxy(phenyl)methyl]-4,4-dimethyl-5-phenylpentan-3-one has a molecular weight of 350.38 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,1,1-trifluoro-2-[(S)-hydroxy(phenyl)methyl]-4,4-dimethyl-5-phenylpentan-3-one is sourced from PubChem (CID 139119295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).