3-(2,2,2-trifluoroethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C11H12F3NO3 — CID 43529731

IUPAC3-(2,2,2-trifluoroethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NCC(F)(F)F
InChIInChI=1S/C11H12F3NO3/c12-11(13,14)4-15-9(16)7-5-1-2-6(3-5)8(7)10(17)18/h1-2,5-8H,3-4H2,(H,15,16)(H,17,18)
InChIKeySTADYSWUYQCLCJ-UHFFFAOYSA-N
MW263.21 g/mol
LogP1.19
Rot. Bonds3

About 3-(2,2,2-trifluoroethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(2,2,2-trifluoroethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 43529731) has the molecular formula C11H12F3NO3 and a molecular weight of 263.21 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID43529731
Molecular FormulaC11H12F3NO3
Molecular Weight263.21 g/mol
Exact Mass263.08
IUPAC Name3-(2,2,2-trifluoroethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NCC(F)(F)F
InChIInChI=1S/C11H12F3NO3/c12-11(13,14)4-15-9(16)7-5-1-2-6(3-5)8(7)10(17)18/h1-2,5-8H,3-4H2,(H,15,16)(H,17,18)
InChIKeySTADYSWUYQCLCJ-UHFFFAOYSA-N
XLogP1.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(Butylamino)carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3262185
3-{[3-(2-Oxopyrrolidin-1-yl)propyl]carbamoyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 17381921
2-[2-(Cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-3-carboxylic acid
CID 2862533
3-Isobutylcarbamoyl-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 652879
3-{[(2-Ethylhexyl)amino]carbonyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2932464
3-(N-Cyclohexylcarbamoyl)-5-norbornene-2-carboxylic acid
CID 4301998
3-(Cyclopentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2931588
3-(2-Hydroxy-ethylcarbamoyl)-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3133168
3-[(Cyclohexylmethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6469200
(1R,2R,3R,4R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 49863507
2,2,3,3-Tetrafluoropropyl 3-(cyclopropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 3879820
(2S,3R)-3-[(2-fluorocyclohexyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 140640630

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(2,2,2-trifluoroethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 43529731) is 3-(2,2,2-trifluoroethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(2,2,2-trifluoroethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(2,2,2-trifluoroethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1C(=O)NCC(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is STADYSWUYQCLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3/c12-11(13,14)4-15-9(16)7-5-1-2-6(3-5)8(7)10(17)18/h1-2,5-8H,3-4H2,(H,15,16)(H,17,18).
What are the key properties of 3-(2,2,2-trifluoroethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(2,2,2-trifluoroethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 263.21 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 43529731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).