1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorotetradec-7-yne

C14H13F13 — CID 12756851

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorotetradec-7-yne
SMILESCCCCCCC#CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H13F13/c1-2-3-4-5-6-7-8-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h2-6H2,1H3
InChIKeyDPLZGYBUIKDIDJ-UHFFFAOYSA-N
MW428.23 g/mol
LogP6.70
Rot. Bonds8

About 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorotetradec-7-yne

1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorotetradec-7-yne (PubChem CID 12756851) has the molecular formula C14H13F13 and a molecular weight of 428.23 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorotetradec-7-yne.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorotetradec-7-yne
PubChem CID12756851
Molecular FormulaC14H13F13
Molecular Weight428.23 g/mol
Exact Mass428.08
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorotetradec-7-yne
SMILESCCCCCCC#CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H13F13/c1-2-3-4-5-6-7-8-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h2-6H2,1H3
InChIKeyDPLZGYBUIKDIDJ-UHFFFAOYSA-N
XLogP6.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.23
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorotetradec-7-yne with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorotetradec-7-yne?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorotetradec-7-yne (CID 12756851) is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorotetradec-7-yne.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorotetradec-7-yne?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorotetradec-7-yne is CCCCCCC#CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorotetradec-7-yne?
The InChIKey is DPLZGYBUIKDIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F13/c1-2-3-4-5-6-7-8-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h2-6H2,1H3.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorotetradec-7-yne?
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorotetradec-7-yne has a molecular weight of 428.23 g/mol, XLogP of 6.70, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorotetradec-7-yne is sourced from PubChem (CID 12756851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).