1,1,1-trifluorohepta-2,5-diyne

C7H5F3 — CID 23268589

IUPAC1,1,1-trifluorohepta-2,5-diyne
SMILESCC#CCC#CC(F)(F)F
InChIInChI=1S/C7H5F3/c1-2-3-4-5-6-7(8,9)10/h4H2,1H3
InChIKeyUBZNZSKHGUEWKX-UHFFFAOYSA-N
MW146.11 g/mol
LogP1.97
Rot. Bonds

About 1,1,1-trifluorohepta-2,5-diyne

1,1,1-trifluorohepta-2,5-diyne (PubChem CID 23268589) has the molecular formula C7H5F3 and a molecular weight of 146.11 g/mol. Its IUPAC name is 1,1,1-trifluorohepta-2,5-diyne.

Molecular Properties

Compound Name1,1,1-trifluorohepta-2,5-diyne
PubChem CID23268589
Molecular FormulaC7H5F3
Molecular Weight146.11 g/mol
Exact Mass146.03
IUPAC Name1,1,1-trifluorohepta-2,5-diyne
SMILESCC#CCC#CC(F)(F)F
InChIInChI=1S/C7H5F3/c1-2-3-4-5-6-7(8,9)10/h4H2,1H3
InChIKeyUBZNZSKHGUEWKX-UHFFFAOYSA-N
XLogP1.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.11
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluorohepta-2,5-diyne?
The IUPAC name of 1,1,1-trifluorohepta-2,5-diyne (CID 23268589) is 1,1,1-trifluorohepta-2,5-diyne.
What is the SMILES notation for 1,1,1-trifluorohepta-2,5-diyne?
The canonical SMILES for 1,1,1-trifluorohepta-2,5-diyne is CC#CCC#CC(F)(F)F.
What is the InChIKey of 1,1,1-trifluorohepta-2,5-diyne?
The InChIKey is UBZNZSKHGUEWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3/c1-2-3-4-5-6-7(8,9)10/h4H2,1H3.
What are the key properties of 1,1,1-trifluorohepta-2,5-diyne?
1,1,1-trifluorohepta-2,5-diyne has a molecular weight of 146.11 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorohepta-2,5-diyne is sourced from PubChem (CID 23268589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).