(1R,8R)-4-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9-carboxylic acid

C12H7F3O4 — CID 10923663

IUPAC(1R,8R)-4-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9-carboxylic acid
SMILESO=C(O)C1=C[C@H]2O[C@@H]1c1ccc(OC(F)(F)F)cc12
InChIInChI=1S/C12H7F3O4/c13-12(14,15)19-5-1-2-6-7(3-5)9-4-8(11(16)17)10(6)18-9/h1-4,9-10H,(H,16,17)/t9-,10-/m1/s1
InChIKeyADTOEYVZSFEQRU-NXEZZACHSA-N
MW272.18 g/mol
LogP2.72
Rot. Bonds2

About (1R,8R)-4-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9-carboxylic acid

(1R,8R)-4-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9-carboxylic acid (PubChem CID 10923663) has the molecular formula C12H7F3O4 and a molecular weight of 272.18 g/mol. Its IUPAC name is (1R,8R)-4-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9-carboxylic acid.

Molecular Properties

Compound Name(1R,8R)-4-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9-carboxylic acid
PubChem CID10923663
Molecular FormulaC12H7F3O4
Molecular Weight272.18 g/mol
Exact Mass272.03
IUPAC Name(1R,8R)-4-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9-carboxylic acid
SMILESO=C(O)C1=C[C@H]2O[C@@H]1c1ccc(OC(F)(F)F)cc12
InChIInChI=1S/C12H7F3O4/c13-12(14,15)19-5-1-2-6-7(3-5)9-4-8(11(16)17)10(6)18-9/h1-4,9-10H,(H,16,17)/t9-,10-/m1/s1
InChIKeyADTOEYVZSFEQRU-NXEZZACHSA-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

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Related Compounds

5-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9-carboxylic acid
CID 15533620
(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-carboxy-4-(trifluoromethoxy)phenolate
CID 54711457
2-methyl-5-(trifluoromethoxy)benzoic acid
CID 58839058
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
(2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetic acid
CID 66512842
6-(trifluoromethoxy)-2,7b-dihydro-1H-cyclopropa[c]chromene-1a-carboxylic acid
CID 143212851
5-(trifluoromethoxy)-2-[3-(trifluoromethoxy)benzoyl]benzoic acid
CID 22079272

Frequently Asked Questions

What is the IUPAC name of (1R,8R)-4-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9-carboxylic acid?
The IUPAC name of (1R,8R)-4-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9-carboxylic acid (CID 10923663) is (1R,8R)-4-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9-carboxylic acid.
What is the SMILES notation for (1R,8R)-4-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9-carboxylic acid?
The canonical SMILES for (1R,8R)-4-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9-carboxylic acid is O=C(O)C1=C[C@H]2O[C@@H]1c1ccc(OC(F)(F)F)cc12.
What is the InChIKey of (1R,8R)-4-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9-carboxylic acid?
The InChIKey is ADTOEYVZSFEQRU-NXEZZACHSA-N. The full InChI is InChI=1S/C12H7F3O4/c13-12(14,15)19-5-1-2-6-7(3-5)9-4-8(11(16)17)10(6)18-9/h1-4,9-10H,(H,16,17)/t9-,10-/m1/s1.
What are the key properties of (1R,8R)-4-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9-carboxylic acid?
(1R,8R)-4-(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 (1R,8R)-4-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9-carboxylic acid is sourced from PubChem (CID 10923663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).