methyl 2-(trifluoromethyl)-1,3-dioxolane-2-carboxylate

C6H7F3O4 — CID 90315062

IUPACmethyl 2-(trifluoromethyl)-1,3-dioxolane-2-carboxylate
SMILESCOC(=O)C1(C(F)(F)F)OCCO1
InChIInChI=1S/C6H7F3O4/c1-11-4(10)5(6(7,8)9)12-2-3-13-5/h2-3H2,1H3
InChIKeyQGFYYADHPGAFKF-UHFFFAOYSA-N
MW200.11 g/mol
LogP0.46
Rot. Bonds1

About methyl 2-(trifluoromethyl)-1,3-dioxolane-2-carboxylate

methyl 2-(trifluoromethyl)-1,3-dioxolane-2-carboxylate (PubChem CID 90315062) has the molecular formula C6H7F3O4 and a molecular weight of 200.11 g/mol. Its IUPAC name is methyl 2-(trifluoromethyl)-1,3-dioxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-(trifluoromethyl)-1,3-dioxolane-2-carboxylate
PubChem CID90315062
Molecular FormulaC6H7F3O4
Molecular Weight200.11 g/mol
Exact Mass200.03
IUPAC Namemethyl 2-(trifluoromethyl)-1,3-dioxolane-2-carboxylate
SMILESCOC(=O)C1(C(F)(F)F)OCCO1
InChIInChI=1S/C6H7F3O4/c1-11-4(10)5(6(7,8)9)12-2-3-13-5/h2-3H2,1H3
InChIKeyQGFYYADHPGAFKF-UHFFFAOYSA-N
XLogP0.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.11
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(trifluoromethyl)-1,3-dioxolane-2-carboxylate?
The IUPAC name of methyl 2-(trifluoromethyl)-1,3-dioxolane-2-carboxylate (CID 90315062) is methyl 2-(trifluoromethyl)-1,3-dioxolane-2-carboxylate.
What is the SMILES notation for methyl 2-(trifluoromethyl)-1,3-dioxolane-2-carboxylate?
The canonical SMILES for methyl 2-(trifluoromethyl)-1,3-dioxolane-2-carboxylate is COC(=O)C1(C(F)(F)F)OCCO1.
What is the InChIKey of methyl 2-(trifluoromethyl)-1,3-dioxolane-2-carboxylate?
The InChIKey is QGFYYADHPGAFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O4/c1-11-4(10)5(6(7,8)9)12-2-3-13-5/h2-3H2,1H3.
What are the key properties of methyl 2-(trifluoromethyl)-1,3-dioxolane-2-carboxylate?
methyl 2-(trifluoromethyl)-1,3-dioxolane-2-carboxylate has a molecular weight of 200.11 g/mol, XLogP of 0.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(trifluoromethyl)-1,3-dioxolane-2-carboxylate is sourced from PubChem (CID 90315062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).