1,1,1,3,3,3-hexafluoropropan-2-yl methyl carbonate

C5H4F6O3 — CID 57315532

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl methyl carbonate
SMILESCOC(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H4F6O3/c1-13-3(12)14-2(4(6,7)8)5(9,10)11/h2H,1H3
InChIKeyXIRMSPZXBKNQNO-UHFFFAOYSA-N
MW226.07 g/mol
LogP2.26
Rot. Bonds1

About 1,1,1,3,3,3-hexafluoropropan-2-yl methyl carbonate

1,1,1,3,3,3-hexafluoropropan-2-yl methyl carbonate (PubChem CID 57315532) has the molecular formula C5H4F6O3 and a molecular weight of 226.07 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl methyl carbonate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl methyl carbonate
PubChem CID57315532
Molecular FormulaC5H4F6O3
Molecular Weight226.07 g/mol
Exact Mass226.01
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl methyl carbonate
SMILESCOC(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H4F6O3/c1-13-3(12)14-2(4(6,7)8)5(9,10)11/h2H,1H3
InChIKeyXIRMSPZXBKNQNO-UHFFFAOYSA-N
XLogP2.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.07
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 2,2,2-trifluoroethyl carbonate
CID 17761042
Ethyl 2,2,2-trifluoroethyl carbonate
CID 21263423
Bis(2,2,3,3-tetrafluoropropyl) Carbonate
CID 11659296
2,2,3,3,4,4,4-Heptafluorobutyl methyl carbonate
CID 22104774
Bis(2,2,2-trifluoroethyl) Carbonate
CID 11447463
Ethyl 2,2,3,3-tetrafluoropropyl carbonate
CID 42634538
Bis(2,2-difluoroethyl) carbonate
CID 15985041
Methyl 2,2,3,3-tetrafluoropropyl carbonate
CID 21263425
Propyl 2,2,2-trifluoroethyl carbonate
CID 85868871
Bis-(tetrafluoropropyl)-carbonate
CID 87308878
Bis(hexafluoroisopropyl) carbonate
CID 10959380
Ethyl hexafluoroisopropyl carbonate
CID 54538262

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl methyl carbonate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl methyl carbonate (CID 57315532) is 1,1,1,3,3,3-hexafluoropropan-2-yl methyl carbonate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl methyl carbonate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl methyl carbonate is COC(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl methyl carbonate?
The InChIKey is XIRMSPZXBKNQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F6O3/c1-13-3(12)14-2(4(6,7)8)5(9,10)11/h2H,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl methyl carbonate?
1,1,1,3,3,3-hexafluoropropan-2-yl methyl carbonate has a molecular weight of 226.07 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl methyl carbonate is sourced from PubChem (CID 57315532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).