(1S,2R,3S,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C8H7F3O3 — CID 130850053

IUPAC(1S,2R,3S,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(F)(F)F)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C8H7F3O3/c9-8(10,11)6-4-2-1-3(14-4)5(6)7(12)13/h1-6H,(H,12,13)/t3-,4+,5-,6+/m0/s1
InChIKeyVQBNACCPTBPNMF-BGPJRJDNSA-N
MW208.13 g/mol
LogP1.20
Rot. Bonds1

About (1S,2R,3S,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2R,3S,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 130850053) has the molecular formula C8H7F3O3 and a molecular weight of 208.13 g/mol. Its IUPAC name is (1S,2R,3S,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID130850053
Molecular FormulaC8H7F3O3
Molecular Weight208.13 g/mol
Exact Mass208.03
IUPAC Name(1S,2R,3S,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(F)(F)F)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C8H7F3O3/c9-8(10,11)6-4-2-1-3(14-4)5(6)7(12)13/h1-6H,(H,12,13)/t3-,4+,5-,6+/m0/s1
InChIKeyVQBNACCPTBPNMF-BGPJRJDNSA-N
XLogP1.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.13
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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,2R,3S,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 130850053) is (1S,2R,3S,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@@H]1[C@H](C(F)(F)F)[C@H]2C=C[C@@H]1O2.
What is the InChIKey of (1S,2R,3S,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is VQBNACCPTBPNMF-BGPJRJDNSA-N. The full InChI is InChI=1S/C8H7F3O3/c9-8(10,11)6-4-2-1-3(14-4)5(6)7(12)13/h1-6H,(H,12,13)/t3-,4+,5-,6+/m0/s1.
What are the key properties of (1S,2R,3S,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2R,3S,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 208.13 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 130850053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).