1,1,1,2,3,4,5,5,5-nonafluoro-3-pentoxy-2-(trifluoromethyl)pentane

C11H12F12O — CID 88866006

IUPAC1,1,1,2,3,4,5,5,5-nonafluoro-3-pentoxy-2-(trifluoromethyl)pentane
SMILESCCCCCOC(F)(C(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H12F12O/c1-2-3-4-5-24-7(13,6(12)8(14,15)16)9(17,10(18,19)20)11(21,22)23/h6H,2-5H2,1H3
InChIKeyHQMUWHVNOKJFCS-UHFFFAOYSA-N
MW388.19 g/mol
LogP5.59
Rot. Bonds7

About 1,1,1,2,3,4,5,5,5-nonafluoro-3-pentoxy-2-(trifluoromethyl)pentane

1,1,1,2,3,4,5,5,5-nonafluoro-3-pentoxy-2-(trifluoromethyl)pentane (PubChem CID 88866006) has the molecular formula C11H12F12O and a molecular weight of 388.19 g/mol. Its IUPAC name is 1,1,1,2,3,4,5,5,5-nonafluoro-3-pentoxy-2-(trifluoromethyl)pentane.

Molecular Properties

Compound Name1,1,1,2,3,4,5,5,5-nonafluoro-3-pentoxy-2-(trifluoromethyl)pentane
PubChem CID88866006
Molecular FormulaC11H12F12O
Molecular Weight388.19 g/mol
Exact Mass388.07
IUPAC Name1,1,1,2,3,4,5,5,5-nonafluoro-3-pentoxy-2-(trifluoromethyl)pentane
SMILESCCCCCOC(F)(C(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H12F12O/c1-2-3-4-5-24-7(13,6(12)8(14,15)16)9(17,10(18,19)20)11(21,22)23/h6H,2-5H2,1H3
InChIKeyHQMUWHVNOKJFCS-UHFFFAOYSA-N
XLogP5.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.19
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1,1,2,3,4,5,5,5-nonafluoro-3-pentoxy-2-(trifluoromethyl)pentane 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 1,1,1,2,3,4,5,5,5-nonafluoro-3-pentoxy-2-(trifluoromethyl)pentane?
The IUPAC name of 1,1,1,2,3,4,5,5,5-nonafluoro-3-pentoxy-2-(trifluoromethyl)pentane (CID 88866006) is 1,1,1,2,3,4,5,5,5-nonafluoro-3-pentoxy-2-(trifluoromethyl)pentane.
What is the SMILES notation for 1,1,1,2,3,4,5,5,5-nonafluoro-3-pentoxy-2-(trifluoromethyl)pentane?
The canonical SMILES for 1,1,1,2,3,4,5,5,5-nonafluoro-3-pentoxy-2-(trifluoromethyl)pentane is CCCCCOC(F)(C(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,3,4,5,5,5-nonafluoro-3-pentoxy-2-(trifluoromethyl)pentane?
The InChIKey is HQMUWHVNOKJFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F12O/c1-2-3-4-5-24-7(13,6(12)8(14,15)16)9(17,10(18,19)20)11(21,22)23/h6H,2-5H2,1H3.
What are the key properties of 1,1,1,2,3,4,5,5,5-nonafluoro-3-pentoxy-2-(trifluoromethyl)pentane?
1,1,1,2,3,4,5,5,5-nonafluoro-3-pentoxy-2-(trifluoromethyl)pentane has a molecular weight of 388.19 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,3,4,5,5,5-nonafluoro-3-pentoxy-2-(trifluoromethyl)pentane is sourced from PubChem (CID 88866006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).