(2S,3R)-3-methyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-6-one

C13H11F3O2 — CID 16725268

IUPAC(2S,3R)-3-methyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-6-one
SMILESC[C@@H]1C=CC(=O)O[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H11F3O2/c1-8-2-7-11(17)18-12(8)9-3-5-10(6-4-9)13(14,15)16/h2-8,12H,1H3/t8-,12+/m1/s1
InChIKeyKEJSHAMUWLPERZ-PELKAZGASA-N
MW256.22 g/mol
LogP3.50
Rot. Bonds1

About (2S,3R)-3-methyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-6-one

(2S,3R)-3-methyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-6-one (PubChem CID 16725268) has the molecular formula C13H11F3O2 and a molecular weight of 256.22 g/mol. Its IUPAC name is (2S,3R)-3-methyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S,3R)-3-methyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-6-one
PubChem CID16725268
Molecular FormulaC13H11F3O2
Molecular Weight256.22 g/mol
Exact Mass256.07
IUPAC Name(2S,3R)-3-methyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-6-one
SMILESC[C@@H]1C=CC(=O)O[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H11F3O2/c1-8-2-7-11(17)18-12(8)9-3-5-10(6-4-9)13(14,15)16/h2-8,12H,1H3/t8-,12+/m1/s1
InChIKeyKEJSHAMUWLPERZ-PELKAZGASA-N
XLogP3.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-methyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2S,3R)-3-methyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-6-one (CID 16725268) is (2S,3R)-3-methyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S,3R)-3-methyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2S,3R)-3-methyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-6-one is C[C@@H]1C=CC(=O)O[C@@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S,3R)-3-methyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-6-one?
The InChIKey is KEJSHAMUWLPERZ-PELKAZGASA-N. The full InChI is InChI=1S/C13H11F3O2/c1-8-2-7-11(17)18-12(8)9-3-5-10(6-4-9)13(14,15)16/h2-8,12H,1H3/t8-,12+/m1/s1.
What are the key properties of (2S,3R)-3-methyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-6-one?
(2S,3R)-3-methyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-6-one has a molecular weight of 256.22 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-methyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 16725268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).