1-(3,3,4,4,4-pentafluorobutan-2-yloxy)decane

C14H25F5O — CID 19782012

IUPAC1-(3,3,4,4,4-pentafluorobutan-2-yloxy)decane
SMILESCCCCCCCCCCOC(C)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H25F5O/c1-3-4-5-6-7-8-9-10-11-20-12(2)13(15,16)14(17,18)19/h12H,3-11H2,1-2H3
InChIKeyUPNMZSCNWPVHMZ-UHFFFAOYSA-N
MW304.34 g/mol
LogP5.73
Rot. Bonds11

About 1-(3,3,4,4,4-pentafluorobutan-2-yloxy)decane

1-(3,3,4,4,4-pentafluorobutan-2-yloxy)decane (PubChem CID 19782012) has the molecular formula C14H25F5O and a molecular weight of 304.34 g/mol. Its IUPAC name is 1-(3,3,4,4,4-pentafluorobutan-2-yloxy)decane.

Molecular Properties

Compound Name1-(3,3,4,4,4-pentafluorobutan-2-yloxy)decane
PubChem CID19782012
Molecular FormulaC14H25F5O
Molecular Weight304.34 g/mol
Exact Mass304.18
IUPAC Name1-(3,3,4,4,4-pentafluorobutan-2-yloxy)decane
SMILESCCCCCCCCCCOC(C)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H25F5O/c1-3-4-5-6-7-8-9-10-11-20-12(2)13(15,16)14(17,18)19/h12H,3-11H2,1-2H3
InChIKeyUPNMZSCNWPVHMZ-UHFFFAOYSA-N
XLogP5.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.34
LogP ≤ 55.73
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 1-(3,3,4,4,4-pentafluorobutan-2-yloxy)decane?
The IUPAC name of 1-(3,3,4,4,4-pentafluorobutan-2-yloxy)decane (CID 19782012) is 1-(3,3,4,4,4-pentafluorobutan-2-yloxy)decane.
What is the SMILES notation for 1-(3,3,4,4,4-pentafluorobutan-2-yloxy)decane?
The canonical SMILES for 1-(3,3,4,4,4-pentafluorobutan-2-yloxy)decane is CCCCCCCCCCOC(C)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(3,3,4,4,4-pentafluorobutan-2-yloxy)decane?
The InChIKey is UPNMZSCNWPVHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F5O/c1-3-4-5-6-7-8-9-10-11-20-12(2)13(15,16)14(17,18)19/h12H,3-11H2,1-2H3.
What are the key properties of 1-(3,3,4,4,4-pentafluorobutan-2-yloxy)decane?
1-(3,3,4,4,4-pentafluorobutan-2-yloxy)decane has a molecular weight of 304.34 g/mol, XLogP of 5.73, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,4,4,4-pentafluorobutan-2-yloxy)decane is sourced from PubChem (CID 19782012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).