bis[2,4-difluoro-3-(fluoromethyl)pentan-3-yl] carbonate

C13H20F6O3 — CID 88584913

IUPACbis[2,4-difluoro-3-(fluoromethyl)pentan-3-yl] carbonate
SMILESCC(F)C(CF)(OC(=O)OC(CF)(C(C)F)C(C)F)C(C)F
InChIInChI=1S/C13H20F6O3/c1-7(16)12(5-14,8(2)17)21-11(20)22-13(6-15,9(3)18)10(4)19/h7-10H,5-6H2,1-4H3
InChIKeyJYGDEROLNWDDPH-UHFFFAOYSA-N
MW338.29 g/mol
LogP3.99
Rot. Bonds8

About bis[2,4-difluoro-3-(fluoromethyl)pentan-3-yl] carbonate

bis[2,4-difluoro-3-(fluoromethyl)pentan-3-yl] carbonate (PubChem CID 88584913) has the molecular formula C13H20F6O3 and a molecular weight of 338.29 g/mol. Its IUPAC name is bis[2,4-difluoro-3-(fluoromethyl)pentan-3-yl] carbonate.

Molecular Properties

Compound Namebis[2,4-difluoro-3-(fluoromethyl)pentan-3-yl] carbonate
PubChem CID88584913
Molecular FormulaC13H20F6O3
Molecular Weight338.29 g/mol
Exact Mass338.13
IUPAC Namebis[2,4-difluoro-3-(fluoromethyl)pentan-3-yl] carbonate
SMILESCC(F)C(CF)(OC(=O)OC(CF)(C(C)F)C(C)F)C(C)F
InChIInChI=1S/C13H20F6O3/c1-7(16)12(5-14,8(2)17)21-11(20)22-13(6-15,9(3)18)10(4)19/h7-10H,5-6H2,1-4H3
InChIKeyJYGDEROLNWDDPH-UHFFFAOYSA-N
XLogP3.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of bis[2,4-difluoro-3-(fluoromethyl)pentan-3-yl] carbonate?
The IUPAC name of bis[2,4-difluoro-3-(fluoromethyl)pentan-3-yl] carbonate (CID 88584913) is bis[2,4-difluoro-3-(fluoromethyl)pentan-3-yl] carbonate.
What is the SMILES notation for bis[2,4-difluoro-3-(fluoromethyl)pentan-3-yl] carbonate?
The canonical SMILES for bis[2,4-difluoro-3-(fluoromethyl)pentan-3-yl] carbonate is CC(F)C(CF)(OC(=O)OC(CF)(C(C)F)C(C)F)C(C)F.
What is the InChIKey of bis[2,4-difluoro-3-(fluoromethyl)pentan-3-yl] carbonate?
The InChIKey is JYGDEROLNWDDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F6O3/c1-7(16)12(5-14,8(2)17)21-11(20)22-13(6-15,9(3)18)10(4)19/h7-10H,5-6H2,1-4H3.
What are the key properties of bis[2,4-difluoro-3-(fluoromethyl)pentan-3-yl] carbonate?
bis[2,4-difluoro-3-(fluoromethyl)pentan-3-yl] carbonate has a molecular weight of 338.29 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2,4-difluoro-3-(fluoromethyl)pentan-3-yl] carbonate is sourced from PubChem (CID 88584913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).