bis(trifluoromethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C11H8F6O4 — CID 22172266

IUPACbis(trifluoromethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESO=C(OC(F)(F)F)C1C2C=CC(C2)C1C(=O)OC(F)(F)F
InChIInChI=1S/C11H8F6O4/c12-10(13,14)20-8(18)6-4-1-2-5(3-4)7(6)9(19)21-11(15,16)17/h1-2,4-7H,3H2
InChIKeyQQSLUAPRKAQNEG-UHFFFAOYSA-N
MW318.17 g/mol
LogP2.55
Rot. Bonds2

About bis(trifluoromethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

bis(trifluoromethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 22172266) has the molecular formula C11H8F6O4 and a molecular weight of 318.17 g/mol. Its IUPAC name is bis(trifluoromethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namebis(trifluoromethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID22172266
Molecular FormulaC11H8F6O4
Molecular Weight318.17 g/mol
Exact Mass318.03
IUPAC Namebis(trifluoromethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESO=C(OC(F)(F)F)C1C2C=CC(C2)C1C(=O)OC(F)(F)F
InChIInChI=1S/C11H8F6O4/c12-10(13,14)20-8(18)6-4-1-2-5(3-4)7(6)9(19)21-11(15,16)17/h1-2,4-7H,3H2
InChIKeyQQSLUAPRKAQNEG-UHFFFAOYSA-N
XLogP2.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis[1,1-bis[(2-methylpropan-2-yl)oxy]ethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 70173445
dimethyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11020143
dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 98044884
dimethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;methane
CID 159731557
bis(trimethylsilyl) (2S,3S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 101435000
bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 22023846
(2R,3R)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 59710721
3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 152769128
(2R,3R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonyl chloride
CID 13163688
bis(prop-2-enyl) (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 98168327
(1R,2S,3R,4S)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11892964
1-[(2R,3R)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 130765247

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of bis(trifluoromethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 22172266) is bis(trifluoromethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for bis(trifluoromethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for bis(trifluoromethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is O=C(OC(F)(F)F)C1C2C=CC(C2)C1C(=O)OC(F)(F)F.
What is the InChIKey of bis(trifluoromethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is QQSLUAPRKAQNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F6O4/c12-10(13,14)20-8(18)6-4-1-2-5(3-4)7(6)9(19)21-11(15,16)17/h1-2,4-7H,3H2.
What are the key properties of bis(trifluoromethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
bis(trifluoromethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 318.17 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 22172266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).