(1S,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C9H9F3O2 — CID 92980365

IUPAC(1S,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@]1(C(F)(F)F)C[C@H]2C=C[C@@H]1C2
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)/t5-,6+,8-/m0/s1
InChIKeyIVQQRSCSISNRNA-BBVRLYRLSA-N
MW206.16 g/mol
LogP2.22
Rot. Bonds1

About (1S,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 92980365) has the molecular formula C9H9F3O2 and a molecular weight of 206.16 g/mol. Its IUPAC name is (1S,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID92980365
Molecular FormulaC9H9F3O2
Molecular Weight206.16 g/mol
Exact Mass206.06
IUPAC Name(1S,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@]1(C(F)(F)F)C[C@H]2C=C[C@@H]1C2
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)/t5-,6+,8-/m0/s1
InChIKeyIVQQRSCSISNRNA-BBVRLYRLSA-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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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 92980365) is (1S,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@]1(C(F)(F)F)C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is IVQQRSCSISNRNA-BBVRLYRLSA-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)/t5-,6+,8-/m0/s1.
What are the key properties of (1S,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2S,4S)-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 (1S,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 92980365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).