5-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9-carboxylic acid

C12H7F3O4 — CID 15533620

IUPAC5-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9-carboxylic acid
SMILESO=C(O)C1=CC2OC1c1cc(OC(F)(F)F)ccc12
InChIInChI=1S/C12H7F3O4/c13-12(14,15)19-5-1-2-6-7(3-5)10-8(11(16)17)4-9(6)18-10/h1-4,9-10H,(H,16,17)
InChIKeyQBANLBKKIXKVTA-UHFFFAOYSA-N
MW272.18 g/mol
LogP2.72
Rot. Bonds2

About 5-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9-carboxylic acid

5-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9-carboxylic acid (PubChem CID 15533620) has the molecular formula C12H7F3O4 and a molecular weight of 272.18 g/mol. Its IUPAC name is 5-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9-carboxylic acid.

Molecular Properties

Compound Name5-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9-carboxylic acid
PubChem CID15533620
Molecular FormulaC12H7F3O4
Molecular Weight272.18 g/mol
Exact Mass272.03
IUPAC Name5-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9-carboxylic acid
SMILESO=C(O)C1=CC2OC1c1cc(OC(F)(F)F)ccc12
InChIInChI=1S/C12H7F3O4/c13-12(14,15)19-5-1-2-6-7(3-5)10-8(11(16)17)4-9(6)18-10/h1-4,9-10H,(H,16,17)
InChIKeyQBANLBKKIXKVTA-UHFFFAOYSA-N
XLogP2.72
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.18
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9-carboxylic acid with MolForge

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Related Compounds

(1R,8R)-4-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9-carboxylic acid
CID 10923663
(1R,8S)-4-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
CID 11075153
(1S,8R,9R,10S)-9,10-dibromo-4-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
CID 11047353
2-hydroxy-5-(trifluoromethoxy)benzoic acid
CID 2775103
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
2-methyl-5-(trifluoromethoxy)benzoic acid
CID 58839058
2-carboxy-4-(trifluoromethoxy)phenolate
CID 54711457
4-(trifluoromethoxy)-6,6a-dihydro-1aH-indeno[1,2-b]oxirene
CID 142618085
2-[2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidin-1-yl]acetic acid
CID 174645138
6-(trifluoromethoxy)-2,7b-dihydro-1H-cyclopropa[c]chromene-1a-carboxylic acid
CID 143212851
2-methyl-2-[4-(trifluoromethoxy)phenoxy]propanoic acid
CID 141051034
5-(trifluoromethoxy)-2-[3-(trifluoromethoxy)benzoyl]benzoic acid
CID 22079272

Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9-carboxylic acid?
The IUPAC name of 5-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9-carboxylic acid (CID 15533620) is 5-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9-carboxylic acid.
What is the SMILES notation for 5-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9-carboxylic acid?
The canonical SMILES for 5-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9-carboxylic acid is O=C(O)C1=CC2OC1c1cc(OC(F)(F)F)ccc12.
What is the InChIKey of 5-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9-carboxylic acid?
The InChIKey is QBANLBKKIXKVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3O4/c13-12(14,15)19-5-1-2-6-7(3-5)10-8(11(16)17)4-9(6)18-10/h1-4,9-10H,(H,16,17).
What are the key properties of 5-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9-carboxylic acid?
5-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9-carboxylic acid has a molecular weight of 272.18 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9-carboxylic acid is sourced from PubChem (CID 15533620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).