2-but-2-ynyl-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene

C12H11F3 — CID 23268260

IUPAC2-but-2-ynyl-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene
SMILESCC#CCC1=C(C(F)(F)F)C2C=CC1C2
InChIInChI=1S/C12H11F3/c1-2-3-4-10-8-5-6-9(7-8)11(10)12(13,14)15/h5-6,8-9H,4,7H2,1H3
InChIKeyDAVNOWMBVKPVIB-UHFFFAOYSA-N
MW212.21 g/mol
LogP3.46
Rot. Bonds1

About 2-but-2-ynyl-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene

2-but-2-ynyl-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene (PubChem CID 23268260) has the molecular formula C12H11F3 and a molecular weight of 212.21 g/mol. Its IUPAC name is 2-but-2-ynyl-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene.

Molecular Properties

Compound Name2-but-2-ynyl-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene
PubChem CID23268260
Molecular FormulaC12H11F3
Molecular Weight212.21 g/mol
Exact Mass212.08
IUPAC Name2-but-2-ynyl-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene
SMILESCC#CCC1=C(C(F)(F)F)C2C=CC1C2
InChIInChI=1S/C12H11F3/c1-2-3-4-10-8-5-6-9(7-8)11(10)12(13,14)15/h5-6,8-9H,4,7H2,1H3
InChIKeyDAVNOWMBVKPVIB-UHFFFAOYSA-N
XLogP3.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Cqlqodnnbnpeor-uhfffaoysa-
CID 23267189
2-(3,3,4,4,5,5-Hexafluoropentyl)bicyclo[2.2.1]hepta-2,5-diene
CID 57628917
2-(3,3,4,4,5,5,7,7,8,8,9,9-Dodecafluorononyl)bicyclo[2.2.1]hepta-2,5-diene
CID 57629072
1-Propan-2-yl-4-(trifluoromethyl)cyclohexene
CID 58270178
1-Ethynyl-4-(5,5,5-trifluoropentyl)cyclohexene
CID 58329702
2-(4,4,5,5-Tetrafluoropentyl)bicyclo[2.2.1]hepta-2,5-diene
CID 88894469
2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorononyl)bicyclo[2.2.1]hepta-2,5-diene
CID 88896279
2-(2,2,3,3,4,4,5,5-Octafluoropentyl)bicyclo[2.2.1]hepta-2,5-diene
CID 88896348
1-Propan-2-yl-5-(trifluoromethyl)cyclohexene
CID 88996182
3-Propyl-6-(trifluoromethyl)cyclohexene
CID 89176378
1-Prop-1-ynyl-4-(trifluoromethyl)cyclohexene
CID 89259715
1-Ethyl-4-(trifluoromethyl)cyclohexene
CID 118019641

Frequently Asked Questions

What is the IUPAC name of 2-but-2-ynyl-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene?
The IUPAC name of 2-but-2-ynyl-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene (CID 23268260) is 2-but-2-ynyl-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene.
What is the SMILES notation for 2-but-2-ynyl-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene?
The canonical SMILES for 2-but-2-ynyl-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene is CC#CCC1=C(C(F)(F)F)C2C=CC1C2.
What is the InChIKey of 2-but-2-ynyl-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene?
The InChIKey is DAVNOWMBVKPVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3/c1-2-3-4-10-8-5-6-9(7-8)11(10)12(13,14)15/h5-6,8-9H,4,7H2,1H3.
What are the key properties of 2-but-2-ynyl-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene?
2-but-2-ynyl-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene has a molecular weight of 212.21 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-ynyl-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene is sourced from PubChem (CID 23268260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).