1,1,1-trifluoro-4-prop-2-ynoxydec-2-yne

C13H17F3O — CID 46188728

IUPAC1,1,1-trifluoro-4-prop-2-ynoxydec-2-yne
SMILESC#CCOC(C#CC(F)(F)F)CCCCCC
InChIInChI=1S/C13H17F3O/c1-3-5-6-7-8-12(17-11-4-2)9-10-13(14,15)16/h2,12H,3,5-8,11H2,1H3
InChIKeyUPVKGXFEFTYLJC-UHFFFAOYSA-N
MW246.27 g/mol
LogP3.54
Rot. Bonds7

About 1,1,1-trifluoro-4-prop-2-ynoxydec-2-yne

1,1,1-trifluoro-4-prop-2-ynoxydec-2-yne (PubChem CID 46188728) has the molecular formula C13H17F3O and a molecular weight of 246.27 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-prop-2-ynoxydec-2-yne.

Molecular Properties

Compound Name1,1,1-trifluoro-4-prop-2-ynoxydec-2-yne
PubChem CID46188728
Molecular FormulaC13H17F3O
Molecular Weight246.27 g/mol
Exact Mass246.12
IUPAC Name1,1,1-trifluoro-4-prop-2-ynoxydec-2-yne
SMILESC#CCOC(C#CC(F)(F)F)CCCCCC
InChIInChI=1S/C13H17F3O/c1-3-5-6-7-8-12(17-11-4-2)9-10-13(14,15)16/h2,12H,3,5-8,11H2,1H3
InChIKeyUPVKGXFEFTYLJC-UHFFFAOYSA-N
XLogP3.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-prop-2-ynoxydec-2-yne?
The IUPAC name of 1,1,1-trifluoro-4-prop-2-ynoxydec-2-yne (CID 46188728) is 1,1,1-trifluoro-4-prop-2-ynoxydec-2-yne.
What is the SMILES notation for 1,1,1-trifluoro-4-prop-2-ynoxydec-2-yne?
The canonical SMILES for 1,1,1-trifluoro-4-prop-2-ynoxydec-2-yne is C#CCOC(C#CC(F)(F)F)CCCCCC.
What is the InChIKey of 1,1,1-trifluoro-4-prop-2-ynoxydec-2-yne?
The InChIKey is UPVKGXFEFTYLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O/c1-3-5-6-7-8-12(17-11-4-2)9-10-13(14,15)16/h2,12H,3,5-8,11H2,1H3.
What are the key properties of 1,1,1-trifluoro-4-prop-2-ynoxydec-2-yne?
1,1,1-trifluoro-4-prop-2-ynoxydec-2-yne has a molecular weight of 246.27 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-prop-2-ynoxydec-2-yne is sourced from PubChem (CID 46188728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).