(2R,4S,5S)-2-(4-methoxyphenyl)-4-methyl-5-(trifluoromethyl)-1,3-dioxolane

C12H13F3O3 — CID 101220227

IUPAC(2R,4S,5S)-2-(4-methoxyphenyl)-4-methyl-5-(trifluoromethyl)-1,3-dioxolane
SMILESCOc1ccc([C@@H]2O[C@@H](C)[C@@H](C(F)(F)F)O2)cc1
InChIInChI=1S/C12H13F3O3/c1-7-10(12(13,14)15)18-11(17-7)8-3-5-9(16-2)6-4-8/h3-7,10-11H,1-2H3/t7-,10-,11+/m0/s1
InChIKeyDTJSHKXRZFFLLT-BKDNQFJXSA-N
MW262.23 g/mol
LogP3.06
Rot. Bonds2

About (2R,4S,5S)-2-(4-methoxyphenyl)-4-methyl-5-(trifluoromethyl)-1,3-dioxolane

(2R,4S,5S)-2-(4-methoxyphenyl)-4-methyl-5-(trifluoromethyl)-1,3-dioxolane (PubChem CID 101220227) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is (2R,4S,5S)-2-(4-methoxyphenyl)-4-methyl-5-(trifluoromethyl)-1,3-dioxolane.

Molecular Properties

Compound Name(2R,4S,5S)-2-(4-methoxyphenyl)-4-methyl-5-(trifluoromethyl)-1,3-dioxolane
PubChem CID101220227
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Name(2R,4S,5S)-2-(4-methoxyphenyl)-4-methyl-5-(trifluoromethyl)-1,3-dioxolane
SMILESCOc1ccc([C@@H]2O[C@@H](C)[C@@H](C(F)(F)F)O2)cc1
InChIInChI=1S/C12H13F3O3/c1-7-10(12(13,14)15)18-11(17-7)8-3-5-9(16-2)6-4-8/h3-7,10-11H,1-2H3/t7-,10-,11+/m0/s1
InChIKeyDTJSHKXRZFFLLT-BKDNQFJXSA-N
XLogP3.06
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R,4S,5S)-2-(4-methoxyphenyl)-4-methyl-5-(trifluoromethyl)-1,3-dioxolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-2-(4-methoxyphenyl)-4-methyl-5-(trifluoromethyl)-1,3-dioxolane?
The IUPAC name of (2R,4S,5S)-2-(4-methoxyphenyl)-4-methyl-5-(trifluoromethyl)-1,3-dioxolane (CID 101220227) is (2R,4S,5S)-2-(4-methoxyphenyl)-4-methyl-5-(trifluoromethyl)-1,3-dioxolane.
What is the SMILES notation for (2R,4S,5S)-2-(4-methoxyphenyl)-4-methyl-5-(trifluoromethyl)-1,3-dioxolane?
The canonical SMILES for (2R,4S,5S)-2-(4-methoxyphenyl)-4-methyl-5-(trifluoromethyl)-1,3-dioxolane is COc1ccc([C@@H]2O[C@@H](C)[C@@H](C(F)(F)F)O2)cc1.
What is the InChIKey of (2R,4S,5S)-2-(4-methoxyphenyl)-4-methyl-5-(trifluoromethyl)-1,3-dioxolane?
The InChIKey is DTJSHKXRZFFLLT-BKDNQFJXSA-N. The full InChI is InChI=1S/C12H13F3O3/c1-7-10(12(13,14)15)18-11(17-7)8-3-5-9(16-2)6-4-8/h3-7,10-11H,1-2H3/t7-,10-,11+/m0/s1.
What are the key properties of (2R,4S,5S)-2-(4-methoxyphenyl)-4-methyl-5-(trifluoromethyl)-1,3-dioxolane?
(2R,4S,5S)-2-(4-methoxyphenyl)-4-methyl-5-(trifluoromethyl)-1,3-dioxolane has a molecular weight of 262.23 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-2-(4-methoxyphenyl)-4-methyl-5-(trifluoromethyl)-1,3-dioxolane is sourced from PubChem (CID 101220227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).