methyl 2-[2-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]acetate

C14H15F3O4 — CID 117169995

IUPACmethyl 2-[2-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)CC1COC(C)(c2ccc(C(F)(F)F)cc2)O1
InChIInChI=1S/C14H15F3O4/c1-13(20-8-11(21-13)7-12(18)19-2)9-3-5-10(6-4-9)14(15,16)17/h3-6,11H,7-8H2,1-2H3
InChIKeyITUHKPQFWZCKMX-UHFFFAOYSA-N
MW304.26 g/mol
LogP2.86
Rot. Bonds3

About methyl 2-[2-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]acetate

methyl 2-[2-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]acetate (PubChem CID 117169995) has the molecular formula C14H15F3O4 and a molecular weight of 304.26 g/mol. Its IUPAC name is methyl 2-[2-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]acetate
PubChem CID117169995
Molecular FormulaC14H15F3O4
Molecular Weight304.26 g/mol
Exact Mass304.09
IUPAC Namemethyl 2-[2-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)CC1COC(C)(c2ccc(C(F)(F)F)cc2)O1
InChIInChI=1S/C14H15F3O4/c1-13(20-8-11(21-13)7-12(18)19-2)9-3-5-10(6-4-9)14(15,16)17/h3-6,11H,7-8H2,1-2H3
InChIKeyITUHKPQFWZCKMX-UHFFFAOYSA-N
XLogP2.86
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[2-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]acetate 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 methyl 2-[2-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]acetate?
The IUPAC name of methyl 2-[2-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]acetate (CID 117169995) is methyl 2-[2-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]acetate?
The canonical SMILES for methyl 2-[2-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]acetate is COC(=O)CC1COC(C)(c2ccc(C(F)(F)F)cc2)O1.
What is the InChIKey of methyl 2-[2-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]acetate?
The InChIKey is ITUHKPQFWZCKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O4/c1-13(20-8-11(21-13)7-12(18)19-2)9-3-5-10(6-4-9)14(15,16)17/h3-6,11H,7-8H2,1-2H3.
What are the key properties of methyl 2-[2-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]acetate?
methyl 2-[2-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]acetate has a molecular weight of 304.26 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]acetate is sourced from PubChem (CID 117169995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).