3,3-difluoro-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl fluoride

C9H6F6O — CID 89108292

IUPAC3,3-difluoro-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl fluoride
SMILESO=C(F)C1(C(F)(F)F)C2C=CC(C2)C1(F)F
InChIInChI=1S/C9H6F6O/c10-6(16)7(9(13,14)15)4-1-2-5(3-4)8(7,11)12/h1-2,4-5H,3H2
InChIKeyJDJBDDFVAMLYPJ-UHFFFAOYSA-N
MW244.13 g/mol
LogP2.87
Rot. Bonds1

About 3,3-difluoro-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl fluoride

3,3-difluoro-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl fluoride (PubChem CID 89108292) has the molecular formula C9H6F6O and a molecular weight of 244.13 g/mol. Its IUPAC name is 3,3-difluoro-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl fluoride.

Molecular Properties

Compound Name3,3-difluoro-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl fluoride
PubChem CID89108292
Molecular FormulaC9H6F6O
Molecular Weight244.13 g/mol
Exact Mass244.03
IUPAC Name3,3-difluoro-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl fluoride
SMILESO=C(F)C1(C(F)(F)F)C2C=CC(C2)C1(F)F
InChIInChI=1S/C9H6F6O/c10-6(16)7(9(13,14)15)4-1-2-5(3-4)8(7,11)12/h1-2,4-5H,3H2
InChIKeyJDJBDDFVAMLYPJ-UHFFFAOYSA-N
XLogP2.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.13
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl fluoride?
The IUPAC name of 3,3-difluoro-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl fluoride (CID 89108292) is 3,3-difluoro-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl fluoride.
What is the SMILES notation for 3,3-difluoro-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl fluoride?
The canonical SMILES for 3,3-difluoro-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl fluoride is O=C(F)C1(C(F)(F)F)C2C=CC(C2)C1(F)F.
What is the InChIKey of 3,3-difluoro-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl fluoride?
The InChIKey is JDJBDDFVAMLYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F6O/c10-6(16)7(9(13,14)15)4-1-2-5(3-4)8(7,11)12/h1-2,4-5H,3H2.
What are the key properties of 3,3-difluoro-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl fluoride?
3,3-difluoro-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl fluoride has a molecular weight of 244.13 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl fluoride is sourced from PubChem (CID 89108292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).