3-(1,1-diethoxyethyl)-1,1,2,2,5,5,6,6-octafluorohexane

C12H18F8O2 — CID 172785996

IUPAC3-(1,1-diethoxyethyl)-1,1,2,2,5,5,6,6-octafluorohexane
SMILESCCOC(C)(OCC)C(CC(F)(F)C(F)F)C(F)(F)C(F)F
InChIInChI=1S/C12H18F8O2/c1-4-21-10(3,22-5-2)7(12(19,20)9(15)16)6-11(17,18)8(13)14/h7-9H,4-6H2,1-3H3
InChIKeyOXABBUQPCHYGDV-UHFFFAOYSA-N
MW346.26 g/mol
LogP4.58
Rot. Bonds10

About 3-(1,1-diethoxyethyl)-1,1,2,2,5,5,6,6-octafluorohexane

3-(1,1-diethoxyethyl)-1,1,2,2,5,5,6,6-octafluorohexane (PubChem CID 172785996) has the molecular formula C12H18F8O2 and a molecular weight of 346.26 g/mol. Its IUPAC name is 3-(1,1-diethoxyethyl)-1,1,2,2,5,5,6,6-octafluorohexane.

Molecular Properties

Compound Name3-(1,1-diethoxyethyl)-1,1,2,2,5,5,6,6-octafluorohexane
PubChem CID172785996
Molecular FormulaC12H18F8O2
Molecular Weight346.26 g/mol
Exact Mass346.12
IUPAC Name3-(1,1-diethoxyethyl)-1,1,2,2,5,5,6,6-octafluorohexane
SMILESCCOC(C)(OCC)C(CC(F)(F)C(F)F)C(F)(F)C(F)F
InChIInChI=1S/C12H18F8O2/c1-4-21-10(3,22-5-2)7(12(19,20)9(15)16)6-11(17,18)8(13)14/h7-9H,4-6H2,1-3H3
InChIKeyOXABBUQPCHYGDV-UHFFFAOYSA-N
XLogP4.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.26
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 3-(1,1-diethoxyethyl)-1,1,2,2,5,5,6,6-octafluorohexane 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 3-(1,1-diethoxyethyl)-1,1,2,2,5,5,6,6-octafluorohexane?
The IUPAC name of 3-(1,1-diethoxyethyl)-1,1,2,2,5,5,6,6-octafluorohexane (CID 172785996) is 3-(1,1-diethoxyethyl)-1,1,2,2,5,5,6,6-octafluorohexane.
What is the SMILES notation for 3-(1,1-diethoxyethyl)-1,1,2,2,5,5,6,6-octafluorohexane?
The canonical SMILES for 3-(1,1-diethoxyethyl)-1,1,2,2,5,5,6,6-octafluorohexane is CCOC(C)(OCC)C(CC(F)(F)C(F)F)C(F)(F)C(F)F.
What is the InChIKey of 3-(1,1-diethoxyethyl)-1,1,2,2,5,5,6,6-octafluorohexane?
The InChIKey is OXABBUQPCHYGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F8O2/c1-4-21-10(3,22-5-2)7(12(19,20)9(15)16)6-11(17,18)8(13)14/h7-9H,4-6H2,1-3H3.
What are the key properties of 3-(1,1-diethoxyethyl)-1,1,2,2,5,5,6,6-octafluorohexane?
3-(1,1-diethoxyethyl)-1,1,2,2,5,5,6,6-octafluorohexane has a molecular weight of 346.26 g/mol, XLogP of 4.58, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-diethoxyethyl)-1,1,2,2,5,5,6,6-octafluorohexane is sourced from PubChem (CID 172785996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).