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

methyl (1S,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 132552801
(1R,2R,4S)-2-chlorobicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6993758
3,3,3-trifluoro-2-(2-methyl-2-bicyclo[2.2.1]hept-5-enyl)propanoic acid
CID 69302699
bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid;2-(2-bicyclo[2.2.1]hept-5-enyl)acetic acid;2-(carboxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 161052584
(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59217537
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
2-(2-amino-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 117100339
2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate;4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 158745252
(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
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

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).