methyl 6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxylate

C7H7F3O4 — CID 10846191

IUPACmethyl 6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCOC(=O)C1=C(C(F)(F)F)OCCO1
InChIInChI=1S/C7H7F3O4/c1-12-6(11)4-5(7(8,9)10)14-3-2-13-4/h2-3H2,1H3
InChIKeyLDTDUFWPZJOYIR-UHFFFAOYSA-N
MW212.12 g/mol
LogP0.98
Rot. Bonds1

About methyl 6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxylate

methyl 6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 10846191) has the molecular formula C7H7F3O4 and a molecular weight of 212.12 g/mol. Its IUPAC name is methyl 6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID10846191
Molecular FormulaC7H7F3O4
Molecular Weight212.12 g/mol
Exact Mass212.03
IUPAC Namemethyl 6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCOC(=O)C1=C(C(F)(F)F)OCCO1
InChIInChI=1S/C7H7F3O4/c1-12-6(11)4-5(7(8,9)10)14-3-2-13-4/h2-3H2,1H3
InChIKeyLDTDUFWPZJOYIR-UHFFFAOYSA-N
XLogP0.98
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.12
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Dimethyl (E)-2-(2,2,2-trifluoroethoxy)but-2-enedioate
CID 10944587
2-(Trifluoromethoxy)ethyl 3-methyl-2-(trifluoromethoxy)but-2-enoate
CID 134932235
2-(trifluoromethoxy)ethyl (Z)-2-(trifluoromethoxy)but-2-enoate
CID 134996384
Ethyl 2,2-dimethyl-5-(trifluoromethyl)-1,3-dioxole-4-carboxylate
CID 134996668
diethyl (2Z,4Z)-3,4-difluoro-2,5-dimethoxyhexa-2,4-dienedioate
CID 10493997
Ethyl 5,6-dihydro-2-trifluoromethyl-1,4-dioxin-3-carboxylate
CID 10704412
5,6-Dihydro-2-trifluoromethyl-1,4-dioxin-3-carboxylic acid
CID 10774314
3-(2,2,2-Trifluoroethoxy)furan-2,5-dione
CID 90121093
3-(2,2,3,3-Tetrafluoropropoxy)furan-2,5-dione
CID 90121094
diethyl (E)-2-(2,2-difluoropropoxy)but-2-enedioate
CID 118048837
diethyl (E)-2-(1,1,1-trifluoropropan-2-yloxy)but-2-enedioate
CID 118048838
dimethyl (E)-2-(1,1,1-trifluoropropan-2-yloxy)but-2-enedioate
CID 118048839

Frequently Asked Questions

What is the IUPAC name of methyl 6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of methyl 6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxylate (CID 10846191) is methyl 6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for methyl 6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for methyl 6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxylate is COC(=O)C1=C(C(F)(F)F)OCCO1.
What is the InChIKey of methyl 6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is LDTDUFWPZJOYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3O4/c1-12-6(11)4-5(7(8,9)10)14-3-2-13-4/h2-3H2,1H3.
What are the key properties of methyl 6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxylate?
methyl 6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 212.12 g/mol, XLogP of 0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 10846191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).