2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C9H9F3O2 — CID 14806086

IUPAC2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CC2C=CC1C2
InChIInChI=1S/C9H9F3O2/c10-9(11,12)8(7(13)14)4-5-1-2-6(8)3-5/h1-2,5-6H,3-4H2,(H,13,14)
InChIKeyIVQQRSCSISNRNA-UHFFFAOYSA-N
MW206.16 g/mol
LogP2.22
Rot. Bonds1

About 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 14806086) has the molecular formula C9H9F3O2 and a molecular weight of 206.16 g/mol. Its IUPAC name is 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID14806086
Molecular FormulaC9H9F3O2
Molecular Weight206.16 g/mol
Exact Mass206.06
IUPAC Name2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CC2C=CC1C2
InChIInChI=1S/C9H9F3O2/c10-9(11,12)8(7(13)14)4-5-1-2-6(8)3-5/h1-2,5-6H,3-4H2,(H,13,14)
InChIKeyIVQQRSCSISNRNA-UHFFFAOYSA-N
XLogP2.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.16
LogP ≤ 52.22
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

5-Norbornene-2-carboxylic acid
CID 78949
2-Methylbicyclo[2.2.1]-5-heptene-2-carboxylic acid
CID 136650
CID 303490
CID 303490
CID 260719
CID 260719
3,3-Dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 19102309
(1S,2S,3S,4R)-3-(difluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 134992308
rel-(1R,2S,4R)-Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 721733
(2r)-2-Methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 10877312
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
Ctk0H1103
CID 11862673

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 14806086) is 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1(C(F)(F)F)CC2C=CC1C2.
What is the InChIKey of 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is IVQQRSCSISNRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O2/c10-9(11,12)8(7(13)14)4-5-1-2-6(8)3-5/h1-2,5-6H,3-4H2,(H,13,14).
What are the key properties of 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 206.16 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 14806086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).