7-ethenyl-5-fluoro-8-(fluoromethyl)tridec-5-en-2-yne

C16H24F2 — CID 123754349

IUPAC7-ethenyl-5-fluoro-8-(fluoromethyl)tridec-5-en-2-yne
SMILESC=CC(C=C(F)CC#CC)C(CF)CCCCC
InChIInChI=1S/C16H24F2/c1-4-7-9-10-15(13-17)14(6-3)12-16(18)11-8-5-2/h6,12,14-15H,3-4,7,9-11,13H2,1-2H3
InChIKeyBIXLJYVFRREDMF-UHFFFAOYSA-N
MW254.36 g/mol
LogP5.22
Rot. Bonds9

About 7-ethenyl-5-fluoro-8-(fluoromethyl)tridec-5-en-2-yne

7-ethenyl-5-fluoro-8-(fluoromethyl)tridec-5-en-2-yne (PubChem CID 123754349) has the molecular formula C16H24F2 and a molecular weight of 254.36 g/mol. Its IUPAC name is 7-ethenyl-5-fluoro-8-(fluoromethyl)tridec-5-en-2-yne.

Molecular Properties

Compound Name7-ethenyl-5-fluoro-8-(fluoromethyl)tridec-5-en-2-yne
PubChem CID123754349
Molecular FormulaC16H24F2
Molecular Weight254.36 g/mol
Exact Mass254.18
IUPAC Name7-ethenyl-5-fluoro-8-(fluoromethyl)tridec-5-en-2-yne
SMILESC=CC(C=C(F)CC#CC)C(CF)CCCCC
InChIInChI=1S/C16H24F2/c1-4-7-9-10-15(13-17)14(6-3)12-16(18)11-8-5-2/h6,12,14-15H,3-4,7,9-11,13H2,1-2H3
InChIKeyBIXLJYVFRREDMF-UHFFFAOYSA-N
XLogP5.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.36
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-ethenyl-5-fluoro-8-(fluoromethyl)tridec-5-en-2-yne?
The IUPAC name of 7-ethenyl-5-fluoro-8-(fluoromethyl)tridec-5-en-2-yne (CID 123754349) is 7-ethenyl-5-fluoro-8-(fluoromethyl)tridec-5-en-2-yne.
What is the SMILES notation for 7-ethenyl-5-fluoro-8-(fluoromethyl)tridec-5-en-2-yne?
The canonical SMILES for 7-ethenyl-5-fluoro-8-(fluoromethyl)tridec-5-en-2-yne is C=CC(C=C(F)CC#CC)C(CF)CCCCC.
What is the InChIKey of 7-ethenyl-5-fluoro-8-(fluoromethyl)tridec-5-en-2-yne?
The InChIKey is BIXLJYVFRREDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2/c1-4-7-9-10-15(13-17)14(6-3)12-16(18)11-8-5-2/h6,12,14-15H,3-4,7,9-11,13H2,1-2H3.
What are the key properties of 7-ethenyl-5-fluoro-8-(fluoromethyl)tridec-5-en-2-yne?
7-ethenyl-5-fluoro-8-(fluoromethyl)tridec-5-en-2-yne has a molecular weight of 254.36 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethenyl-5-fluoro-8-(fluoromethyl)tridec-5-en-2-yne is sourced from PubChem (CID 123754349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).