1-ethynyl-4-(5,5,5-trifluoropentyl)cyclohexene

C13H17F3 — CID 58329702

IUPAC1-ethynyl-4-(5,5,5-trifluoropentyl)cyclohexene
SMILESC#CC1=CCC(CCCCC(F)(F)F)CC1
InChIInChI=1S/C13H17F3/c1-2-11-6-8-12(9-7-11)5-3-4-10-13(14,15)16/h1,6,12H,3-5,7-10H2
InChIKeySLHQMFQFQVTHFO-UHFFFAOYSA-N
MW230.27 g/mol
LogP4.47
Rot. Bonds4

About 1-ethynyl-4-(5,5,5-trifluoropentyl)cyclohexene

1-ethynyl-4-(5,5,5-trifluoropentyl)cyclohexene (PubChem CID 58329702) has the molecular formula C13H17F3 and a molecular weight of 230.27 g/mol. Its IUPAC name is 1-ethynyl-4-(5,5,5-trifluoropentyl)cyclohexene.

Molecular Properties

Compound Name1-ethynyl-4-(5,5,5-trifluoropentyl)cyclohexene
PubChem CID58329702
Molecular FormulaC13H17F3
Molecular Weight230.27 g/mol
Exact Mass230.13
IUPAC Name1-ethynyl-4-(5,5,5-trifluoropentyl)cyclohexene
SMILESC#CC1=CCC(CCCCC(F)(F)F)CC1
InChIInChI=1S/C13H17F3/c1-2-11-6-8-12(9-7-11)5-3-4-10-13(14,15)16/h1,6,12H,3-5,7-10H2
InChIKeySLHQMFQFQVTHFO-UHFFFAOYSA-N
XLogP4.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-ethynyl-4-(5,5,5-trifluoropentyl)cyclohexene?
The IUPAC name of 1-ethynyl-4-(5,5,5-trifluoropentyl)cyclohexene (CID 58329702) is 1-ethynyl-4-(5,5,5-trifluoropentyl)cyclohexene.
What is the SMILES notation for 1-ethynyl-4-(5,5,5-trifluoropentyl)cyclohexene?
The canonical SMILES for 1-ethynyl-4-(5,5,5-trifluoropentyl)cyclohexene is C#CC1=CCC(CCCCC(F)(F)F)CC1.
What is the InChIKey of 1-ethynyl-4-(5,5,5-trifluoropentyl)cyclohexene?
The InChIKey is SLHQMFQFQVTHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3/c1-2-11-6-8-12(9-7-11)5-3-4-10-13(14,15)16/h1,6,12H,3-5,7-10H2.
What are the key properties of 1-ethynyl-4-(5,5,5-trifluoropentyl)cyclohexene?
1-ethynyl-4-(5,5,5-trifluoropentyl)cyclohexene has a molecular weight of 230.27 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-4-(5,5,5-trifluoropentyl)cyclohexene is sourced from PubChem (CID 58329702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).