4-butoxy-1,1,1-trifluorotridecane

C17H33F3O — CID 150478729

IUPAC4-butoxy-1,1,1-trifluorotridecane
SMILESCCCCCCCCCC(CCC(F)(F)F)OCCCC
InChIInChI=1S/C17H33F3O/c1-3-5-7-8-9-10-11-12-16(21-15-6-4-2)13-14-17(18,19)20/h16H,3-15H2,1-2H3
InChIKeyHTIWYXLEIMHIRC-UHFFFAOYSA-N
MW310.44 g/mol
LogP6.65
Rot. Bonds14

About 4-butoxy-1,1,1-trifluorotridecane

4-butoxy-1,1,1-trifluorotridecane (PubChem CID 150478729) has the molecular formula C17H33F3O and a molecular weight of 310.44 g/mol. Its IUPAC name is 4-butoxy-1,1,1-trifluorotridecane.

Molecular Properties

Compound Name4-butoxy-1,1,1-trifluorotridecane
PubChem CID150478729
Molecular FormulaC17H33F3O
Molecular Weight310.44 g/mol
Exact Mass310.25
IUPAC Name4-butoxy-1,1,1-trifluorotridecane
SMILESCCCCCCCCCC(CCC(F)(F)F)OCCCC
InChIInChI=1S/C17H33F3O/c1-3-5-7-8-9-10-11-12-16(21-15-6-4-2)13-14-17(18,19)20/h16H,3-15H2,1-2H3
InChIKeyHTIWYXLEIMHIRC-UHFFFAOYSA-N
XLogP6.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.44
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-1,1,1-trifluorotridecane?
The IUPAC name of 4-butoxy-1,1,1-trifluorotridecane (CID 150478729) is 4-butoxy-1,1,1-trifluorotridecane.
What is the SMILES notation for 4-butoxy-1,1,1-trifluorotridecane?
The canonical SMILES for 4-butoxy-1,1,1-trifluorotridecane is CCCCCCCCCC(CCC(F)(F)F)OCCCC.
What is the InChIKey of 4-butoxy-1,1,1-trifluorotridecane?
The InChIKey is HTIWYXLEIMHIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33F3O/c1-3-5-7-8-9-10-11-12-16(21-15-6-4-2)13-14-17(18,19)20/h16H,3-15H2,1-2H3.
What are the key properties of 4-butoxy-1,1,1-trifluorotridecane?
4-butoxy-1,1,1-trifluorotridecane has a molecular weight of 310.44 g/mol, XLogP of 6.65, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-1,1,1-trifluorotridecane is sourced from PubChem (CID 150478729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).