2,2,3,3,4,4,4-heptafluorobutyl methyl carbonate

C6H5F7O3 — CID 22104774

IUPAC2,2,3,3,4,4,4-heptafluorobutyl methyl carbonate
SMILESCOC(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F7O3/c1-15-3(14)16-2-4(7,8)5(9,10)6(11,12)13/h2H2,1H3
InChIKeyRXRYHOSPFTYBRA-UHFFFAOYSA-N
MW258.09 g/mol
LogP2.60
Rot. Bonds3

About 2,2,3,3,4,4,4-heptafluorobutyl methyl carbonate

2,2,3,3,4,4,4-heptafluorobutyl methyl carbonate (PubChem CID 22104774) has the molecular formula C6H5F7O3 and a molecular weight of 258.09 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutyl methyl carbonate.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutyl methyl carbonate
PubChem CID22104774
Molecular FormulaC6H5F7O3
Molecular Weight258.09 g/mol
Exact Mass258.01
IUPAC Name2,2,3,3,4,4,4-heptafluorobutyl methyl carbonate
SMILESCOC(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F7O3/c1-15-3(14)16-2-4(7,8)5(9,10)6(11,12)13/h2H2,1H3
InChIKeyRXRYHOSPFTYBRA-UHFFFAOYSA-N
XLogP2.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.09
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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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
Bis(2,2,3,3,4,4,4-heptafluorobutyl) carbonate
CID 11495583
Bis(2,2,2-trifluoroethyl) Carbonate
CID 11447463
Ethyl 2,2,3,3-tetrafluoropropyl carbonate
CID 42634538
Bis(2,2,3,3,4,4,5,5-octafluoropentyl)carbonate
CID 14090569
Bis(2,2-difluoroethyl) carbonate
CID 15985041
2,2,3,3,4,4,5,5-Octafluoropentyl ethyl carbonate
CID 14533042
Carbonic acid, 2,2-difluoroethyl ethyl ester
CID 15985039
Methyl 2,2,3,3-tetrafluoropropyl carbonate
CID 21263425
Propyl 2,2,2-trifluoroethyl carbonate
CID 85868871

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl methyl carbonate?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl methyl carbonate (CID 22104774) is 2,2,3,3,4,4,4-heptafluorobutyl methyl carbonate.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutyl methyl carbonate?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutyl methyl carbonate is COC(=O)OCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutyl methyl carbonate?
The InChIKey is RXRYHOSPFTYBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F7O3/c1-15-3(14)16-2-4(7,8)5(9,10)6(11,12)13/h2H2,1H3.
What are the key properties of 2,2,3,3,4,4,4-heptafluorobutyl methyl carbonate?
2,2,3,3,4,4,4-heptafluorobutyl methyl carbonate has a molecular weight of 258.09 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluorobutyl methyl carbonate is sourced from PubChem (CID 22104774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).