3,3,3-trifluoro-2-(2-methyl-2-bicyclo[2.2.1]hept-5-enyl)propanoic acid

C11H13F3O2 — CID 69302699

IUPAC3,3,3-trifluoro-2-(2-methyl-2-bicyclo[2.2.1]hept-5-enyl)propanoic acid
SMILESCC1(C(C(=O)O)C(F)(F)F)CC2C=CC1C2
InChIInChI=1S/C11H13F3O2/c1-10(5-6-2-3-7(10)4-6)8(9(15)16)11(12,13)14/h2-3,6-8H,4-5H2,1H3,(H,15,16)
InChIKeyMYWPJMATMFGBKI-UHFFFAOYSA-N
MW234.22 g/mol
LogP2.85
Rot. Bonds2

About 3,3,3-trifluoro-2-(2-methyl-2-bicyclo[2.2.1]hept-5-enyl)propanoic acid

3,3,3-trifluoro-2-(2-methyl-2-bicyclo[2.2.1]hept-5-enyl)propanoic acid (PubChem CID 69302699) has the molecular formula C11H13F3O2 and a molecular weight of 234.22 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(2-methyl-2-bicyclo[2.2.1]hept-5-enyl)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(2-methyl-2-bicyclo[2.2.1]hept-5-enyl)propanoic acid
PubChem CID69302699
Molecular FormulaC11H13F3O2
Molecular Weight234.22 g/mol
Exact Mass234.09
IUPAC Name3,3,3-trifluoro-2-(2-methyl-2-bicyclo[2.2.1]hept-5-enyl)propanoic acid
SMILESCC1(C(C(=O)O)C(F)(F)F)CC2C=CC1C2
InChIInChI=1S/C11H13F3O2/c1-10(5-6-2-3-7(10)4-6)8(9(15)16)11(12,13)14/h2-3,6-8H,4-5H2,1H3,(H,15,16)
InChIKeyMYWPJMATMFGBKI-UHFFFAOYSA-N
XLogP2.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 14806086
tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2-fluoro-2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl] carbonate
CID 58818747
methyl (1S,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 132552801
(1S,2R,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11861323
(1R,2R,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98055767
1,1,1,3,3,3-hexafluoro-2-[[(2S)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl]methyl]propan-2-ol
CID 162591064
(1R,2R,4R)-2-(2-methylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 130934634
(1R,2R,4S)-2-chlorobicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6993758
(3,3,5,5,5-pentafluoro-4-hydroxy-4-methylpentan-2-yl) 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 89254213
(2-methyl-2-bicyclo[2.2.1]hept-5-enyl)phosphane
CID 126626959
1-[(1S,2R,4S)-2-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 134980042
(4-phenylphenyl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68913531

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(2-methyl-2-bicyclo[2.2.1]hept-5-enyl)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-(2-methyl-2-bicyclo[2.2.1]hept-5-enyl)propanoic acid (CID 69302699) is 3,3,3-trifluoro-2-(2-methyl-2-bicyclo[2.2.1]hept-5-enyl)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(2-methyl-2-bicyclo[2.2.1]hept-5-enyl)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(2-methyl-2-bicyclo[2.2.1]hept-5-enyl)propanoic acid is CC1(C(C(=O)O)C(F)(F)F)CC2C=CC1C2.
What is the InChIKey of 3,3,3-trifluoro-2-(2-methyl-2-bicyclo[2.2.1]hept-5-enyl)propanoic acid?
The InChIKey is MYWPJMATMFGBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O2/c1-10(5-6-2-3-7(10)4-6)8(9(15)16)11(12,13)14/h2-3,6-8H,4-5H2,1H3,(H,15,16).
What are the key properties of 3,3,3-trifluoro-2-(2-methyl-2-bicyclo[2.2.1]hept-5-enyl)propanoic acid?
3,3,3-trifluoro-2-(2-methyl-2-bicyclo[2.2.1]hept-5-enyl)propanoic acid has a molecular weight of 234.22 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(2-methyl-2-bicyclo[2.2.1]hept-5-enyl)propanoic acid is sourced from PubChem (CID 69302699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).