4-(trifluoromethyl)cyclododecyne

C13H19F3 — CID 90709011

IUPAC4-(trifluoromethyl)cyclododecyne
SMILESFC(F)(F)C1CC#CCCCCCCCC1
InChIInChI=1S/C13H19F3/c14-13(15,16)12-10-8-6-4-2-1-3-5-7-9-11-12/h12H,1-6,8,10-11H2
InChIKeyCPYDHUHVQOTICI-UHFFFAOYSA-N
MW232.29 g/mol
LogP4.69
Rot. Bonds

About 4-(trifluoromethyl)cyclododecyne

4-(trifluoromethyl)cyclododecyne (PubChem CID 90709011) has the molecular formula C13H19F3 and a molecular weight of 232.29 g/mol. Its IUPAC name is 4-(trifluoromethyl)cyclododecyne.

Molecular Properties

Compound Name4-(trifluoromethyl)cyclododecyne
PubChem CID90709011
Molecular FormulaC13H19F3
Molecular Weight232.29 g/mol
Exact Mass232.14
IUPAC Name4-(trifluoromethyl)cyclododecyne
SMILESFC(F)(F)C1CC#CCCCCCCCC1
InChIInChI=1S/C13H19F3/c14-13(15,16)12-10-8-6-4-2-1-3-5-7-9-11-12/h12H,1-6,8,10-11H2
InChIKeyCPYDHUHVQOTICI-UHFFFAOYSA-N
XLogP4.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 54.69
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 4-(trifluoromethyl)cyclododecyne?
The IUPAC name of 4-(trifluoromethyl)cyclododecyne (CID 90709011) is 4-(trifluoromethyl)cyclododecyne.
What is the SMILES notation for 4-(trifluoromethyl)cyclododecyne?
The canonical SMILES for 4-(trifluoromethyl)cyclododecyne is FC(F)(F)C1CC#CCCCCCCCC1.
What is the InChIKey of 4-(trifluoromethyl)cyclododecyne?
The InChIKey is CPYDHUHVQOTICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3/c14-13(15,16)12-10-8-6-4-2-1-3-5-7-9-11-12/h12H,1-6,8,10-11H2.
What are the key properties of 4-(trifluoromethyl)cyclododecyne?
4-(trifluoromethyl)cyclododecyne has a molecular weight of 232.29 g/mol, XLogP of 4.69, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)cyclododecyne is sourced from PubChem (CID 90709011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).