3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

C9H8F3O2- — CID 152769128

IUPAC3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C([O-])C1C2C=CC(C2)C1C(F)(F)F
InChIInChI=1S/C9H9F3O2/c10-9(11,12)7-5-2-1-4(3-5)6(7)8(13)14/h1-2,4-7H,3H2,(H,13,14)/p-1
InChIKeyPZNNUYLEQUVQLC-UHFFFAOYSA-M
MW205.15 g/mol
LogP0.74
Rot. Bonds1

About 3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 152769128) has the molecular formula C9H8F3O2- and a molecular weight of 205.15 g/mol. Its IUPAC name is 3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID152769128
Molecular FormulaC9H8F3O2-
Molecular Weight205.15 g/mol
Exact Mass205.05
IUPAC Name3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C([O-])C1C2C=CC(C2)C1C(F)(F)F
InChIInChI=1S/C9H9F3O2/c10-9(11,12)7-5-2-1-4(3-5)6(7)8(13)14/h1-2,4-7H,3H2,(H,13,14)/p-1
InChIKeyPZNNUYLEQUVQLC-UHFFFAOYSA-M
XLogP0.74
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.15
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 5-norbornene-2-carboxylate
CID 24986
5-Norbornene-2-carboxylic acid
CID 78949
Methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 250075
rel-(1R,2S,4R)-Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 721733
2-{Bicyclo[2.2.1]hept-5-en-2-yl}acetic acid
CID 21584946
(1S,2S,4S)-Bicyclo[2.2.1]hept-5-en-2-ylacetic acid
CID 28063363
2,2,2-trifluoroethyl (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11218275
2-(Trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylicacid
CID 14806086
Pentadecafluorooctyl-5-norbornene-2-carboxylate
CID 92002166
(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6542049
methyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11887463
(1R,2S,4R)-Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 12268635

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 152769128) is 3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C([O-])C1C2C=CC(C2)C1C(F)(F)F.
What is the InChIKey of 3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is PZNNUYLEQUVQLC-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9F3O2/c10-9(11,12)7-5-2-1-4(3-5)6(7)8(13)14/h1-2,4-7H,3H2,(H,13,14)/p-1.
What are the key properties of 3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 205.15 g/mol, XLogP of 0.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 152769128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).