ethyl 2,2-dimethyl-5-(trifluoromethyl)-1,3-dioxole-4-carboxylate

C9H11F3O4 — CID 134996668

IUPACethyl 2,2-dimethyl-5-(trifluoromethyl)-1,3-dioxole-4-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)OC(C)(C)O1
InChIInChI=1S/C9H11F3O4/c1-4-14-7(13)5-6(9(10,11)12)16-8(2,3)15-5/h4H2,1-3H3
InChIKeyBKPNPYIQFOWJKZ-UHFFFAOYSA-N
MW240.18 g/mol
LogP2.11
Rot. Bonds2

About ethyl 2,2-dimethyl-5-(trifluoromethyl)-1,3-dioxole-4-carboxylate

ethyl 2,2-dimethyl-5-(trifluoromethyl)-1,3-dioxole-4-carboxylate (PubChem CID 134996668) has the molecular formula C9H11F3O4 and a molecular weight of 240.18 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-5-(trifluoromethyl)-1,3-dioxole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-5-(trifluoromethyl)-1,3-dioxole-4-carboxylate
PubChem CID134996668
Molecular FormulaC9H11F3O4
Molecular Weight240.18 g/mol
Exact Mass240.06
IUPAC Nameethyl 2,2-dimethyl-5-(trifluoromethyl)-1,3-dioxole-4-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)OC(C)(C)O1
InChIInChI=1S/C9H11F3O4/c1-4-14-7(13)5-6(9(10,11)12)16-8(2,3)15-5/h4H2,1-3H3
InChIKeyBKPNPYIQFOWJKZ-UHFFFAOYSA-N
XLogP2.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyl-5-(trifluoromethyl)-1,3-dioxole-4-carboxylate?
The IUPAC name of ethyl 2,2-dimethyl-5-(trifluoromethyl)-1,3-dioxole-4-carboxylate (CID 134996668) is ethyl 2,2-dimethyl-5-(trifluoromethyl)-1,3-dioxole-4-carboxylate.
What is the SMILES notation for ethyl 2,2-dimethyl-5-(trifluoromethyl)-1,3-dioxole-4-carboxylate?
The canonical SMILES for ethyl 2,2-dimethyl-5-(trifluoromethyl)-1,3-dioxole-4-carboxylate is CCOC(=O)C1=C(C(F)(F)F)OC(C)(C)O1.
What is the InChIKey of ethyl 2,2-dimethyl-5-(trifluoromethyl)-1,3-dioxole-4-carboxylate?
The InChIKey is BKPNPYIQFOWJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O4/c1-4-14-7(13)5-6(9(10,11)12)16-8(2,3)15-5/h4H2,1-3H3.
What are the key properties of ethyl 2,2-dimethyl-5-(trifluoromethyl)-1,3-dioxole-4-carboxylate?
ethyl 2,2-dimethyl-5-(trifluoromethyl)-1,3-dioxole-4-carboxylate has a molecular weight of 240.18 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-5-(trifluoromethyl)-1,3-dioxole-4-carboxylate is sourced from PubChem (CID 134996668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).