(2R)-2-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]cyclopentan-1-one

C13H13F3O2 — CID 102316755

IUPAC(2R)-2-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]cyclopentan-1-one
SMILESO=C1CCC[C@@H]1[C@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H13F3O2/c14-13(15,16)9-6-4-8(5-7-9)12(18)10-2-1-3-11(10)17/h4-7,10,12,18H,1-3H2/t10-,12+/m0/s1
InChIKeyBSXQLILWEANRLA-CMPLNLGQSA-N
MW258.24 g/mol
LogP3.11
Rot. Bonds2

About (2R)-2-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]cyclopentan-1-one

(2R)-2-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]cyclopentan-1-one (PubChem CID 102316755) has the molecular formula C13H13F3O2 and a molecular weight of 258.24 g/mol. Its IUPAC name is (2R)-2-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]cyclopentan-1-one.

Molecular Properties

Compound Name(2R)-2-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]cyclopentan-1-one
PubChem CID102316755
Molecular FormulaC13H13F3O2
Molecular Weight258.24 g/mol
Exact Mass258.09
IUPAC Name(2R)-2-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]cyclopentan-1-one
SMILESO=C1CCC[C@@H]1[C@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H13F3O2/c14-13(15,16)9-6-4-8(5-7-9)12(18)10-2-1-3-11(10)17/h4-7,10,12,18H,1-3H2/t10-,12+/m0/s1
InChIKeyBSXQLILWEANRLA-CMPLNLGQSA-N
XLogP3.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]cyclopentan-1-one?
The IUPAC name of (2R)-2-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]cyclopentan-1-one (CID 102316755) is (2R)-2-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]cyclopentan-1-one.
What is the SMILES notation for (2R)-2-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]cyclopentan-1-one?
The canonical SMILES for (2R)-2-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]cyclopentan-1-one is O=C1CCC[C@@H]1[C@H](O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2R)-2-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]cyclopentan-1-one?
The InChIKey is BSXQLILWEANRLA-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H13F3O2/c14-13(15,16)9-6-4-8(5-7-9)12(18)10-2-1-3-11(10)17/h4-7,10,12,18H,1-3H2/t10-,12+/m0/s1.
What are the key properties of (2R)-2-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]cyclopentan-1-one?
(2R)-2-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]cyclopentan-1-one has a molecular weight of 258.24 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]cyclopentan-1-one is sourced from PubChem (CID 102316755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).