2-butoxy-1,1,1,3,3,4,4,5,5,5-decafluoro-2-(trifluoromethyl)pentane

C10H9F13O — CID 12713814

IUPAC2-butoxy-1,1,1,3,3,4,4,5,5,5-decafluoro-2-(trifluoromethyl)pentane
SMILESCCCCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H9F13O/c1-2-3-4-24-5(8(15,16)17,9(18,19)20)6(11,12)7(13,14)10(21,22)23/h2-4H2,1H3
InChIKeyOMVLJUKOJZZALL-UHFFFAOYSA-N
MW392.16 g/mol
LogP5.50
Rot. Bonds6

About 2-butoxy-1,1,1,3,3,4,4,5,5,5-decafluoro-2-(trifluoromethyl)pentane

2-butoxy-1,1,1,3,3,4,4,5,5,5-decafluoro-2-(trifluoromethyl)pentane (PubChem CID 12713814) has the molecular formula C10H9F13O and a molecular weight of 392.16 g/mol. Its IUPAC name is 2-butoxy-1,1,1,3,3,4,4,5,5,5-decafluoro-2-(trifluoromethyl)pentane.

Molecular Properties

Compound Name2-butoxy-1,1,1,3,3,4,4,5,5,5-decafluoro-2-(trifluoromethyl)pentane
PubChem CID12713814
Molecular FormulaC10H9F13O
Molecular Weight392.16 g/mol
Exact Mass392.04
IUPAC Name2-butoxy-1,1,1,3,3,4,4,5,5,5-decafluoro-2-(trifluoromethyl)pentane
SMILESCCCCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H9F13O/c1-2-3-4-24-5(8(15,16)17,9(18,19)20)6(11,12)7(13,14)10(21,22)23/h2-4H2,1H3
InChIKeyOMVLJUKOJZZALL-UHFFFAOYSA-N
XLogP5.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.16
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butoxy-1,1,1,3,3,4,4,5,5,5-decafluoro-2-(trifluoromethyl)pentane?
The IUPAC name of 2-butoxy-1,1,1,3,3,4,4,5,5,5-decafluoro-2-(trifluoromethyl)pentane (CID 12713814) is 2-butoxy-1,1,1,3,3,4,4,5,5,5-decafluoro-2-(trifluoromethyl)pentane.
What is the SMILES notation for 2-butoxy-1,1,1,3,3,4,4,5,5,5-decafluoro-2-(trifluoromethyl)pentane?
The canonical SMILES for 2-butoxy-1,1,1,3,3,4,4,5,5,5-decafluoro-2-(trifluoromethyl)pentane is CCCCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-butoxy-1,1,1,3,3,4,4,5,5,5-decafluoro-2-(trifluoromethyl)pentane?
The InChIKey is OMVLJUKOJZZALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F13O/c1-2-3-4-24-5(8(15,16)17,9(18,19)20)6(11,12)7(13,14)10(21,22)23/h2-4H2,1H3.
What are the key properties of 2-butoxy-1,1,1,3,3,4,4,5,5,5-decafluoro-2-(trifluoromethyl)pentane?
2-butoxy-1,1,1,3,3,4,4,5,5,5-decafluoro-2-(trifluoromethyl)pentane has a molecular weight of 392.16 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-1,1,1,3,3,4,4,5,5,5-decafluoro-2-(trifluoromethyl)pentane is sourced from PubChem (CID 12713814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).