methyl 4,4-difluoro-3-methyloxane-3-carboxylate

C8H12F2O3 — CID 84773057

IUPACmethyl 4,4-difluoro-3-methyloxane-3-carboxylate
SMILESCOC(=O)C1(C)COCCC1(F)F
InChIInChI=1S/C8H12F2O3/c1-7(6(11)12-2)5-13-4-3-8(7,9)10/h3-5H2,1-2H3
InChIKeyHIYKRLZIXYEJKD-UHFFFAOYSA-N
MW194.18 g/mol
LogP1.22
Rot. Bonds1

About methyl 4,4-difluoro-3-methyloxane-3-carboxylate

methyl 4,4-difluoro-3-methyloxane-3-carboxylate (PubChem CID 84773057) has the molecular formula C8H12F2O3 and a molecular weight of 194.18 g/mol. Its IUPAC name is methyl 4,4-difluoro-3-methyloxane-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,4-difluoro-3-methyloxane-3-carboxylate
PubChem CID84773057
Molecular FormulaC8H12F2O3
Molecular Weight194.18 g/mol
Exact Mass194.08
IUPAC Namemethyl 4,4-difluoro-3-methyloxane-3-carboxylate
SMILESCOC(=O)C1(C)COCCC1(F)F
InChIInChI=1S/C8H12F2O3/c1-7(6(11)12-2)5-13-4-3-8(7,9)10/h3-5H2,1-2H3
InChIKeyHIYKRLZIXYEJKD-UHFFFAOYSA-N
XLogP1.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.18
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4,4-difluoro-3-methyloxane-3-carboxylate?
The IUPAC name of methyl 4,4-difluoro-3-methyloxane-3-carboxylate (CID 84773057) is methyl 4,4-difluoro-3-methyloxane-3-carboxylate.
What is the SMILES notation for methyl 4,4-difluoro-3-methyloxane-3-carboxylate?
The canonical SMILES for methyl 4,4-difluoro-3-methyloxane-3-carboxylate is COC(=O)C1(C)COCCC1(F)F.
What is the InChIKey of methyl 4,4-difluoro-3-methyloxane-3-carboxylate?
The InChIKey is HIYKRLZIXYEJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O3/c1-7(6(11)12-2)5-13-4-3-8(7,9)10/h3-5H2,1-2H3.
What are the key properties of methyl 4,4-difluoro-3-methyloxane-3-carboxylate?
methyl 4,4-difluoro-3-methyloxane-3-carboxylate has a molecular weight of 194.18 g/mol, XLogP of 1.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-difluoro-3-methyloxane-3-carboxylate is sourced from PubChem (CID 84773057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).