acetylene;2-(trifluoromethyl)bicyclo[2.2.0]hexa-1,3,5-triene

C9H5F3 — CID 174890526

IUPACacetylene;2-(trifluoromethyl)bicyclo[2.2.0]hexa-1,3,5-triene
SMILESC#C.FC(F)(F)c1cc2ccc1-2
InChIInChI=1S/C7H3F3.C2H2/c8-7(9,10)6-3-4-1-2-5(4)6;1-2/h1-3H;1-2H
InChIKeyBVUGCFULBZQBPK-UHFFFAOYSA-N
MW170.13 g/mol
LogP2.94
Rot. Bonds

About acetylene;2-(trifluoromethyl)bicyclo[2.2.0]hexa-1,3,5-triene

acetylene;2-(trifluoromethyl)bicyclo[2.2.0]hexa-1,3,5-triene (PubChem CID 174890526) has the molecular formula C9H5F3 and a molecular weight of 170.13 g/mol. Its IUPAC name is acetylene;2-(trifluoromethyl)bicyclo[2.2.0]hexa-1,3,5-triene.

Molecular Properties

Compound Nameacetylene;2-(trifluoromethyl)bicyclo[2.2.0]hexa-1,3,5-triene
PubChem CID174890526
Molecular FormulaC9H5F3
Molecular Weight170.13 g/mol
Exact Mass170.03
IUPAC Nameacetylene;2-(trifluoromethyl)bicyclo[2.2.0]hexa-1,3,5-triene
SMILESC#C.FC(F)(F)c1cc2ccc1-2
InChIInChI=1S/C7H3F3.C2H2/c8-7(9,10)6-3-4-1-2-5(4)6;1-2/h1-3H;1-2H
InChIKeyBVUGCFULBZQBPK-UHFFFAOYSA-N
XLogP2.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.13
LogP ≤ 52.94
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 acetylene;2-(trifluoromethyl)bicyclo[2.2.0]hexa-1,3,5-triene?
The IUPAC name of acetylene;2-(trifluoromethyl)bicyclo[2.2.0]hexa-1,3,5-triene (CID 174890526) is acetylene;2-(trifluoromethyl)bicyclo[2.2.0]hexa-1,3,5-triene.
What is the SMILES notation for acetylene;2-(trifluoromethyl)bicyclo[2.2.0]hexa-1,3,5-triene?
The canonical SMILES for acetylene;2-(trifluoromethyl)bicyclo[2.2.0]hexa-1,3,5-triene is C#C.FC(F)(F)c1cc2ccc1-2.
What is the InChIKey of acetylene;2-(trifluoromethyl)bicyclo[2.2.0]hexa-1,3,5-triene?
The InChIKey is BVUGCFULBZQBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F3.C2H2/c8-7(9,10)6-3-4-1-2-5(4)6;1-2/h1-3H;1-2H.
What are the key properties of acetylene;2-(trifluoromethyl)bicyclo[2.2.0]hexa-1,3,5-triene?
acetylene;2-(trifluoromethyl)bicyclo[2.2.0]hexa-1,3,5-triene has a molecular weight of 170.13 g/mol, XLogP of 2.94, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-(trifluoromethyl)bicyclo[2.2.0]hexa-1,3,5-triene is sourced from PubChem (CID 174890526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).