(2S,3R)-3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-6-one

C14H13F3O2 — CID 16725263

IUPAC(2S,3R)-3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-6-one
SMILESCC1=C[C@@H](C)C(c2ccc(C(F)(F)F)cc2)OC1=O
InChIInChI=1S/C14H13F3O2/c1-8-7-9(2)13(18)19-12(8)10-3-5-11(6-4-10)14(15,16)17/h3-8,12H,1-2H3/t8-,12?/m1/s1
InChIKeyJFFKBJNPGVFZIC-SZSXPDSJSA-N
MW270.25 g/mol
LogP3.89
Rot. Bonds1

About (2S,3R)-3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-6-one

(2S,3R)-3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-6-one (PubChem CID 16725263) has the molecular formula C14H13F3O2 and a molecular weight of 270.25 g/mol. Its IUPAC name is (2S,3R)-3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S,3R)-3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-6-one
PubChem CID16725263
Molecular FormulaC14H13F3O2
Molecular Weight270.25 g/mol
Exact Mass270.09
IUPAC Name(2S,3R)-3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-6-one
SMILESCC1=C[C@@H](C)C(c2ccc(C(F)(F)F)cc2)OC1=O
InChIInChI=1S/C14H13F3O2/c1-8-7-9(2)13(18)19-12(8)10-3-5-11(6-4-10)14(15,16)17/h3-8,12H,1-2H3/t8-,12?/m1/s1
InChIKeyJFFKBJNPGVFZIC-SZSXPDSJSA-N
XLogP3.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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CID 11105852

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2S,3R)-3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-6-one (CID 16725263) is (2S,3R)-3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S,3R)-3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2S,3R)-3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-6-one is CC1=C[C@@H](C)C(c2ccc(C(F)(F)F)cc2)OC1=O.
What is the InChIKey of (2S,3R)-3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-6-one?
The InChIKey is JFFKBJNPGVFZIC-SZSXPDSJSA-N. The full InChI is InChI=1S/C14H13F3O2/c1-8-7-9(2)13(18)19-12(8)10-3-5-11(6-4-10)14(15,16)17/h3-8,12H,1-2H3/t8-,12?/m1/s1.
What are the key properties of (2S,3R)-3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-6-one?
(2S,3R)-3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-6-one has a molecular weight of 270.25 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 16725263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).