1-(3,3,3-trifluoroprop-1-ynyl)cyclohexene

C9H9F3 — CID 91105243

IUPAC1-(3,3,3-trifluoroprop-1-ynyl)cyclohexene
SMILESFC(F)(F)C#CC1=CCCCC1
InChIInChI=1S/C9H9F3/c10-9(11,12)7-6-8-4-2-1-3-5-8/h4H,1-3,5H2
InChIKeyWCEYRMRKZQRNAR-UHFFFAOYSA-N
MW174.16 g/mol
LogP3.05
Rot. Bonds

About 1-(3,3,3-trifluoroprop-1-ynyl)cyclohexene

1-(3,3,3-trifluoroprop-1-ynyl)cyclohexene (PubChem CID 91105243) has the molecular formula C9H9F3 and a molecular weight of 174.16 g/mol. Its IUPAC name is 1-(3,3,3-trifluoroprop-1-ynyl)cyclohexene.

Molecular Properties

Compound Name1-(3,3,3-trifluoroprop-1-ynyl)cyclohexene
PubChem CID91105243
Molecular FormulaC9H9F3
Molecular Weight174.16 g/mol
Exact Mass174.07
IUPAC Name1-(3,3,3-trifluoroprop-1-ynyl)cyclohexene
SMILESFC(F)(F)C#CC1=CCCCC1
InChIInChI=1S/C9H9F3/c10-9(11,12)7-6-8-4-2-1-3-5-8/h4H,1-3,5H2
InChIKeyWCEYRMRKZQRNAR-UHFFFAOYSA-N
XLogP3.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 53.05
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-(3,3,3-trifluoroprop-1-ynyl)cyclohexene?
The IUPAC name of 1-(3,3,3-trifluoroprop-1-ynyl)cyclohexene (CID 91105243) is 1-(3,3,3-trifluoroprop-1-ynyl)cyclohexene.
What is the SMILES notation for 1-(3,3,3-trifluoroprop-1-ynyl)cyclohexene?
The canonical SMILES for 1-(3,3,3-trifluoroprop-1-ynyl)cyclohexene is FC(F)(F)C#CC1=CCCCC1.
What is the InChIKey of 1-(3,3,3-trifluoroprop-1-ynyl)cyclohexene?
The InChIKey is WCEYRMRKZQRNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3/c10-9(11,12)7-6-8-4-2-1-3-5-8/h4H,1-3,5H2.
What are the key properties of 1-(3,3,3-trifluoroprop-1-ynyl)cyclohexene?
1-(3,3,3-trifluoroprop-1-ynyl)cyclohexene has a molecular weight of 174.16 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,3-trifluoroprop-1-ynyl)cyclohexene is sourced from PubChem (CID 91105243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).