[1,1,2,2,4,4,5,5,5-nonafluoro-3,3-bis(trifluoromethyl)pentyl] carbonate

C8F15O3- — CID 154502767

IUPAC[1,1,2,2,4,4,5,5,5-nonafluoro-3,3-bis(trifluoromethyl)pentyl] carbonate
SMILESO=C([O-])OC(F)(F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8HF15O3/c9-3(10,7(19,20)21)2(5(13,14)15,6(16,17)18)4(11,12)8(22,23)26-1(24)25/h(H,24,25)/p-1
InChIKeyRNPYDJBWNIQXCB-UHFFFAOYSA-M
MW429.06 g/mol
LogP3.88
Rot. Bonds4

About [1,1,2,2,4,4,5,5,5-nonafluoro-3,3-bis(trifluoromethyl)pentyl] carbonate

[1,1,2,2,4,4,5,5,5-nonafluoro-3,3-bis(trifluoromethyl)pentyl] carbonate (PubChem CID 154502767) has the molecular formula C8F15O3- and a molecular weight of 429.06 g/mol. Its IUPAC name is [1,1,2,2,4,4,5,5,5-nonafluoro-3,3-bis(trifluoromethyl)pentyl] carbonate.

Molecular Properties

Compound Name[1,1,2,2,4,4,5,5,5-nonafluoro-3,3-bis(trifluoromethyl)pentyl] carbonate
PubChem CID154502767
Molecular FormulaC8F15O3-
Molecular Weight429.06 g/mol
Exact Mass428.96
IUPAC Name[1,1,2,2,4,4,5,5,5-nonafluoro-3,3-bis(trifluoromethyl)pentyl] carbonate
SMILESO=C([O-])OC(F)(F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8HF15O3/c9-3(10,7(19,20)21)2(5(13,14)15,6(16,17)18)4(11,12)8(22,23)26-1(24)25/h(H,24,25)/p-1
InChIKeyRNPYDJBWNIQXCB-UHFFFAOYSA-M
XLogP3.88
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.06
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [1,1,2,2,4,4,5,5,5-nonafluoro-3,3-bis(trifluoromethyl)pentyl] 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 [1,1,2,2,4,4,5,5,5-nonafluoro-3,3-bis(trifluoromethyl)pentyl] carbonate?
The IUPAC name of [1,1,2,2,4,4,5,5,5-nonafluoro-3,3-bis(trifluoromethyl)pentyl] carbonate (CID 154502767) is [1,1,2,2,4,4,5,5,5-nonafluoro-3,3-bis(trifluoromethyl)pentyl] carbonate.
What is the SMILES notation for [1,1,2,2,4,4,5,5,5-nonafluoro-3,3-bis(trifluoromethyl)pentyl] carbonate?
The canonical SMILES for [1,1,2,2,4,4,5,5,5-nonafluoro-3,3-bis(trifluoromethyl)pentyl] carbonate is O=C([O-])OC(F)(F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of [1,1,2,2,4,4,5,5,5-nonafluoro-3,3-bis(trifluoromethyl)pentyl] carbonate?
The InChIKey is RNPYDJBWNIQXCB-UHFFFAOYSA-M. The full InChI is InChI=1S/C8HF15O3/c9-3(10,7(19,20)21)2(5(13,14)15,6(16,17)18)4(11,12)8(22,23)26-1(24)25/h(H,24,25)/p-1.
What are the key properties of [1,1,2,2,4,4,5,5,5-nonafluoro-3,3-bis(trifluoromethyl)pentyl] carbonate?
[1,1,2,2,4,4,5,5,5-nonafluoro-3,3-bis(trifluoromethyl)pentyl] carbonate has a molecular weight of 429.06 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,2,2,4,4,5,5,5-nonafluoro-3,3-bis(trifluoromethyl)pentyl] carbonate is sourced from PubChem (CID 154502767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).