1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2,3,3,3-pentafluoropropoxy)ethyl carbonate

C9H7F11O4 — CID 88910432

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2,3,3,3-pentafluoropropoxy)ethyl carbonate
SMILESO=C(OCCOCC(F)(F)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H7F11O4/c10-6(11,9(18,19)20)3-22-1-2-23-5(21)24-4(7(12,13)14)8(15,16)17/h4H,1-3H2
InChIKeyZHWLBJPOKDUZRO-UHFFFAOYSA-N
MW388.13 g/mol
LogP3.85
Rot. Bonds6

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2,3,3,3-pentafluoropropoxy)ethyl carbonate

1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2,3,3,3-pentafluoropropoxy)ethyl carbonate (PubChem CID 88910432) has the molecular formula C9H7F11O4 and a molecular weight of 388.13 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2,3,3,3-pentafluoropropoxy)ethyl carbonate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2,3,3,3-pentafluoropropoxy)ethyl carbonate
PubChem CID88910432
Molecular FormulaC9H7F11O4
Molecular Weight388.13 g/mol
Exact Mass388.02
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2,3,3,3-pentafluoropropoxy)ethyl carbonate
SMILESO=C(OCCOCC(F)(F)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H7F11O4/c10-6(11,9(18,19)20)3-22-1-2-23-5(21)24-4(7(12,13)14)8(15,16)17/h4H,1-3H2
InChIKeyZHWLBJPOKDUZRO-UHFFFAOYSA-N
XLogP3.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.13
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2,3,3,3-pentafluoropropoxy)ethyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2,3,3,3-pentafluoropropoxy)ethyl carbonate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2,3,3,3-pentafluoropropoxy)ethyl carbonate (CID 88910432) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2,3,3,3-pentafluoropropoxy)ethyl carbonate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2,3,3,3-pentafluoropropoxy)ethyl carbonate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2,3,3,3-pentafluoropropoxy)ethyl carbonate is O=C(OCCOCC(F)(F)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2,3,3,3-pentafluoropropoxy)ethyl carbonate?
The InChIKey is ZHWLBJPOKDUZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F11O4/c10-6(11,9(18,19)20)3-22-1-2-23-5(21)24-4(7(12,13)14)8(15,16)17/h4H,1-3H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2,3,3,3-pentafluoropropoxy)ethyl carbonate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2,3,3,3-pentafluoropropoxy)ethyl carbonate has a molecular weight of 388.13 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2,3,3,3-pentafluoropropoxy)ethyl carbonate is sourced from PubChem (CID 88910432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).