methyl 3,3-difluoro-4-(2,2,2-trifluoroethyl)oxane-4-carboxylate

C9H11F5O3 — CID 84807051

IUPACmethyl 3,3-difluoro-4-(2,2,2-trifluoroethyl)oxane-4-carboxylate
SMILESCOC(=O)C1(CC(F)(F)F)CCOCC1(F)F
InChIInChI=1S/C9H11F5O3/c1-16-6(15)7(4-9(12,13)14)2-3-17-5-8(7,10)11/h2-5H2,1H3
InChIKeyAWNIYFCSAPNVFB-UHFFFAOYSA-N
MW262.17 g/mol
LogP2.15
Rot. Bonds2

About methyl 3,3-difluoro-4-(2,2,2-trifluoroethyl)oxane-4-carboxylate

methyl 3,3-difluoro-4-(2,2,2-trifluoroethyl)oxane-4-carboxylate (PubChem CID 84807051) has the molecular formula C9H11F5O3 and a molecular weight of 262.17 g/mol. Its IUPAC name is methyl 3,3-difluoro-4-(2,2,2-trifluoroethyl)oxane-4-carboxylate.

Molecular Properties

Compound Namemethyl 3,3-difluoro-4-(2,2,2-trifluoroethyl)oxane-4-carboxylate
PubChem CID84807051
Molecular FormulaC9H11F5O3
Molecular Weight262.17 g/mol
Exact Mass262.06
IUPAC Namemethyl 3,3-difluoro-4-(2,2,2-trifluoroethyl)oxane-4-carboxylate
SMILESCOC(=O)C1(CC(F)(F)F)CCOCC1(F)F
InChIInChI=1S/C9H11F5O3/c1-16-6(15)7(4-9(12,13)14)2-3-17-5-8(7,10)11/h2-5H2,1H3
InChIKeyAWNIYFCSAPNVFB-UHFFFAOYSA-N
XLogP2.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.17
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3-difluoro-4-(2,2,2-trifluoroethyl)oxane-4-carboxylate?
The IUPAC name of methyl 3,3-difluoro-4-(2,2,2-trifluoroethyl)oxane-4-carboxylate (CID 84807051) is methyl 3,3-difluoro-4-(2,2,2-trifluoroethyl)oxane-4-carboxylate.
What is the SMILES notation for methyl 3,3-difluoro-4-(2,2,2-trifluoroethyl)oxane-4-carboxylate?
The canonical SMILES for methyl 3,3-difluoro-4-(2,2,2-trifluoroethyl)oxane-4-carboxylate is COC(=O)C1(CC(F)(F)F)CCOCC1(F)F.
What is the InChIKey of methyl 3,3-difluoro-4-(2,2,2-trifluoroethyl)oxane-4-carboxylate?
The InChIKey is AWNIYFCSAPNVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F5O3/c1-16-6(15)7(4-9(12,13)14)2-3-17-5-8(7,10)11/h2-5H2,1H3.
What are the key properties of methyl 3,3-difluoro-4-(2,2,2-trifluoroethyl)oxane-4-carboxylate?
methyl 3,3-difluoro-4-(2,2,2-trifluoroethyl)oxane-4-carboxylate has a molecular weight of 262.17 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-difluoro-4-(2,2,2-trifluoroethyl)oxane-4-carboxylate is sourced from PubChem (CID 84807051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).