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

C9H13F3O4 — CID 132579783

IUPACethyl 2-[4-methyl-2-(trifluoromethyl)-1,3-dioxolan-2-yl]acetate
SMILESCCOC(=O)CC1(C(F)(F)F)OCC(C)O1
InChIInChI=1S/C9H13F3O4/c1-3-14-7(13)4-8(9(10,11)12)15-5-6(2)16-8/h6H,3-5H2,1-2H3
InChIKeyBRTHQPJOXRTTOI-UHFFFAOYSA-N
MW242.19 g/mol
LogP1.63
Rot. Bonds3

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

ethyl 2-[4-methyl-2-(trifluoromethyl)-1,3-dioxolan-2-yl]acetate (PubChem CID 132579783) has the molecular formula C9H13F3O4 and a molecular weight of 242.19 g/mol. Its IUPAC name is ethyl 2-[4-methyl-2-(trifluoromethyl)-1,3-dioxolan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-methyl-2-(trifluoromethyl)-1,3-dioxolan-2-yl]acetate
PubChem CID132579783
Molecular FormulaC9H13F3O4
Molecular Weight242.19 g/mol
Exact Mass242.08
IUPAC Nameethyl 2-[4-methyl-2-(trifluoromethyl)-1,3-dioxolan-2-yl]acetate
SMILESCCOC(=O)CC1(C(F)(F)F)OCC(C)O1
InChIInChI=1S/C9H13F3O4/c1-3-14-7(13)4-8(9(10,11)12)15-5-6(2)16-8/h6H,3-5H2,1-2H3
InChIKeyBRTHQPJOXRTTOI-UHFFFAOYSA-N
XLogP1.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.19
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate
CID 95392
Ethyl acetoacetate ethyleneglycol ketal
CID 80865
Methyl (2,2-dimethyl-1,3-dioxolan-4-yl)acetate
CID 361323
Methyl (2-methyl-1,3-dioxolan-2-yl)acetate
CID 11816007
Ethyl 2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]acetate
CID 1542451
Ethyl 2-fluoro-2-(2-methyl-1,3-dioxolan-2-yl)acetate
CID 14732462
3,3-Diethoxy-4,4,4-trifluorobutanoic acid ethyl ester
CID 18931719
Methyl (4S)-(+)-2,2-dimethyl-1,3-dioxolane-4-acetate
CID 2733885
(R)-Methyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetate
CID 11073901
Isopropyl [(5s)-2,2-bis(trifluoromethyl)-4-oxo-1,3-dioxolan-5-yl]acetate
CID 129705458
4-(2-Hydroxyethyl)-2,2-dimethyl-1,3-dioxolane, trifluoroacetate
CID 91692011
Methyl 3,4-O-isopropylidene-L-threonate, trifluoroacetate
CID 91692049

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-methyl-2-(trifluoromethyl)-1,3-dioxolan-2-yl]acetate?
The IUPAC name of ethyl 2-[4-methyl-2-(trifluoromethyl)-1,3-dioxolan-2-yl]acetate (CID 132579783) is ethyl 2-[4-methyl-2-(trifluoromethyl)-1,3-dioxolan-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4-methyl-2-(trifluoromethyl)-1,3-dioxolan-2-yl]acetate?
The canonical SMILES for ethyl 2-[4-methyl-2-(trifluoromethyl)-1,3-dioxolan-2-yl]acetate is CCOC(=O)CC1(C(F)(F)F)OCC(C)O1.
What is the InChIKey of ethyl 2-[4-methyl-2-(trifluoromethyl)-1,3-dioxolan-2-yl]acetate?
The InChIKey is BRTHQPJOXRTTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O4/c1-3-14-7(13)4-8(9(10,11)12)15-5-6(2)16-8/h6H,3-5H2,1-2H3.
What are the key properties of ethyl 2-[4-methyl-2-(trifluoromethyl)-1,3-dioxolan-2-yl]acetate?
ethyl 2-[4-methyl-2-(trifluoromethyl)-1,3-dioxolan-2-yl]acetate has a molecular weight of 242.19 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-methyl-2-(trifluoromethyl)-1,3-dioxolan-2-yl]acetate is sourced from PubChem (CID 132579783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).