methyl 2,2-difluoro-2-(oxan-4-yl)acetate

C8H12F2O3 — CID 57429866

IUPACmethyl 2,2-difluoro-2-(oxan-4-yl)acetate
SMILESCOC(=O)C(F)(F)C1CCOCC1
InChIInChI=1S/C8H12F2O3/c1-12-7(11)8(9,10)6-2-4-13-5-3-6/h6H,2-5H2,1H3
InChIKeyPWEJBZJWZQQEFY-UHFFFAOYSA-N
MW194.18 g/mol
LogP1.22
Rot. Bonds2

About methyl 2,2-difluoro-2-(oxan-4-yl)acetate

methyl 2,2-difluoro-2-(oxan-4-yl)acetate (PubChem CID 57429866) has the molecular formula C8H12F2O3 and a molecular weight of 194.18 g/mol. Its IUPAC name is methyl 2,2-difluoro-2-(oxan-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2,2-difluoro-2-(oxan-4-yl)acetate
PubChem CID57429866
Molecular FormulaC8H12F2O3
Molecular Weight194.18 g/mol
Exact Mass194.08
IUPAC Namemethyl 2,2-difluoro-2-(oxan-4-yl)acetate
SMILESCOC(=O)C(F)(F)C1CCOCC1
InChIInChI=1S/C8H12F2O3/c1-12-7(11)8(9,10)6-2-4-13-5-3-6/h6H,2-5H2,1H3
InChIKeyPWEJBZJWZQQEFY-UHFFFAOYSA-N
XLogP1.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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 2,2-difluoro-2-(oxan-4-yl)acetate?
The IUPAC name of methyl 2,2-difluoro-2-(oxan-4-yl)acetate (CID 57429866) is methyl 2,2-difluoro-2-(oxan-4-yl)acetate.
What is the SMILES notation for methyl 2,2-difluoro-2-(oxan-4-yl)acetate?
The canonical SMILES for methyl 2,2-difluoro-2-(oxan-4-yl)acetate is COC(=O)C(F)(F)C1CCOCC1.
What is the InChIKey of methyl 2,2-difluoro-2-(oxan-4-yl)acetate?
The InChIKey is PWEJBZJWZQQEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O3/c1-12-7(11)8(9,10)6-2-4-13-5-3-6/h6H,2-5H2,1H3.
What are the key properties of methyl 2,2-difluoro-2-(oxan-4-yl)acetate?
methyl 2,2-difluoro-2-(oxan-4-yl)acetate has a molecular weight of 194.18 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-difluoro-2-(oxan-4-yl)acetate is sourced from PubChem (CID 57429866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).