trans-(2R,3R)-2-[2-(3,4-dimethylphenyl)ethyl]-4-hydroxy-3-methyl-5-(trifluoromethyl)cyclopentan-1-one

C17H21F3O2 — CID 71136978

IUPACtrans-(2R,3R)-2-[2-(3,4-dimethylphenyl)ethyl]-4-hydroxy-3-methyl-5-(trifluoromethyl)cyclopentan-1-one
SMILESCc1ccc(CC[C@H]2C(=O)C(C(F)(F)F)C(O)[C@@H]2C)cc1C
InChIInChI=1S/C17H21F3O2/c1-9-4-5-12(8-10(9)2)6-7-13-11(3)15(21)14(16(13)22)17(18,19)20/h4-5,8,11,13-15,21H,6-7H2,1-3H3/t11-,13-,14?,15?/m1/s1
InChIKeyTVEUXKXIZKIMOZ-QSFCEBDXSA-N
MW314.35 g/mol
LogP3.61
Rot. Bonds3

About trans-(2R,3R)-2-[2-(3,4-dimethylphenyl)ethyl]-4-hydroxy-3-methyl-5-(trifluoromethyl)cyclopentan-1-one

trans-(2R,3R)-2-[2-(3,4-dimethylphenyl)ethyl]-4-hydroxy-3-methyl-5-(trifluoromethyl)cyclopentan-1-one (PubChem CID 71136978) has the molecular formula C17H21F3O2 and a molecular weight of 314.35 g/mol. Its IUPAC name is trans-(2R,3R)-2-[2-(3,4-dimethylphenyl)ethyl]-4-hydroxy-3-methyl-5-(trifluoromethyl)cyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2R,3R)-2-[2-(3,4-dimethylphenyl)ethyl]-4-hydroxy-3-methyl-5-(trifluoromethyl)cyclopentan-1-one
PubChem CID71136978
Molecular FormulaC17H21F3O2
Molecular Weight314.35 g/mol
Exact Mass314.15
IUPAC Nametrans-(2R,3R)-2-[2-(3,4-dimethylphenyl)ethyl]-4-hydroxy-3-methyl-5-(trifluoromethyl)cyclopentan-1-one
SMILESCc1ccc(CC[C@H]2C(=O)C(C(F)(F)F)C(O)[C@@H]2C)cc1C
InChIInChI=1S/C17H21F3O2/c1-9-4-5-12(8-10(9)2)6-7-13-11(3)15(21)14(16(13)22)17(18,19)20/h4-5,8,11,13-15,21H,6-7H2,1-3H3/t11-,13-,14?,15?/m1/s1
InChIKeyTVEUXKXIZKIMOZ-QSFCEBDXSA-N
XLogP3.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(2R,3R)-2-[2-(3,4-dimethylphenyl)ethyl]-4-hydroxy-3-methyl-5-(trifluoromethyl)cyclopentan-1-one?
The IUPAC name of trans-(2R,3R)-2-[2-(3,4-dimethylphenyl)ethyl]-4-hydroxy-3-methyl-5-(trifluoromethyl)cyclopentan-1-one (CID 71136978) is trans-(2R,3R)-2-[2-(3,4-dimethylphenyl)ethyl]-4-hydroxy-3-methyl-5-(trifluoromethyl)cyclopentan-1-one.
What is the SMILES notation for trans-(2R,3R)-2-[2-(3,4-dimethylphenyl)ethyl]-4-hydroxy-3-methyl-5-(trifluoromethyl)cyclopentan-1-one?
The canonical SMILES for trans-(2R,3R)-2-[2-(3,4-dimethylphenyl)ethyl]-4-hydroxy-3-methyl-5-(trifluoromethyl)cyclopentan-1-one is Cc1ccc(CC[C@H]2C(=O)C(C(F)(F)F)C(O)[C@@H]2C)cc1C.
What is the InChIKey of trans-(2R,3R)-2-[2-(3,4-dimethylphenyl)ethyl]-4-hydroxy-3-methyl-5-(trifluoromethyl)cyclopentan-1-one?
The InChIKey is TVEUXKXIZKIMOZ-QSFCEBDXSA-N. The full InChI is InChI=1S/C17H21F3O2/c1-9-4-5-12(8-10(9)2)6-7-13-11(3)15(21)14(16(13)22)17(18,19)20/h4-5,8,11,13-15,21H,6-7H2,1-3H3/t11-,13-,14?,15?/m1/s1.
What are the key properties of trans-(2R,3R)-2-[2-(3,4-dimethylphenyl)ethyl]-4-hydroxy-3-methyl-5-(trifluoromethyl)cyclopentan-1-one?
trans-(2R,3R)-2-[2-(3,4-dimethylphenyl)ethyl]-4-hydroxy-3-methyl-5-(trifluoromethyl)cyclopentan-1-one has a molecular weight of 314.35 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3R)-2-[2-(3,4-dimethylphenyl)ethyl]-4-hydroxy-3-methyl-5-(trifluoromethyl)cyclopentan-1-one is sourced from PubChem (CID 71136978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).