6-(trifluoromethoxy)-2,7b-dihydro-1H-cyclopropa[c]chromene-1a-carboxylic acid

C12H9F3O4 — CID 143212851

IUPAC6-(trifluoromethoxy)-2,7b-dihydro-1H-cyclopropa[c]chromene-1a-carboxylic acid
SMILESO=C(O)C12COc3ccc(OC(F)(F)F)cc3C1C2
InChIInChI=1S/C12H9F3O4/c13-12(14,15)19-6-1-2-9-7(3-6)8-4-11(8,5-18-9)10(16)17/h1-3,8H,4-5H2,(H,16,17)
InChIKeyJHEQCTYMOBQIHU-UHFFFAOYSA-N
MW274.19 g/mol
LogP2.54
Rot. Bonds2

About 6-(trifluoromethoxy)-2,7b-dihydro-1H-cyclopropa[c]chromene-1a-carboxylic acid

6-(trifluoromethoxy)-2,7b-dihydro-1H-cyclopropa[c]chromene-1a-carboxylic acid (PubChem CID 143212851) has the molecular formula C12H9F3O4 and a molecular weight of 274.19 g/mol. Its IUPAC name is 6-(trifluoromethoxy)-2,7b-dihydro-1H-cyclopropa[c]chromene-1a-carboxylic acid.

Molecular Properties

Compound Name6-(trifluoromethoxy)-2,7b-dihydro-1H-cyclopropa[c]chromene-1a-carboxylic acid
PubChem CID143212851
Molecular FormulaC12H9F3O4
Molecular Weight274.19 g/mol
Exact Mass274.05
IUPAC Name6-(trifluoromethoxy)-2,7b-dihydro-1H-cyclopropa[c]chromene-1a-carboxylic acid
SMILESO=C(O)C12COc3ccc(OC(F)(F)F)cc3C1C2
InChIInChI=1S/C12H9F3O4/c13-12(14,15)19-6-1-2-9-7(3-6)8-4-11(8,5-18-9)10(16)17/h1-3,8H,4-5H2,(H,16,17)
InChIKeyJHEQCTYMOBQIHU-UHFFFAOYSA-N
XLogP2.54
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-6-(trifluoromethoxy)-2-(trifluoromethyl)-2,7b-dihydro-1H-cyclopropa[c]chromene-1a-carboxylic acid
CID 11515670
(4R)-6-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-amine;hydrochloride
CID 91844836
(4R)-5,5-difluoro-4-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one;hydrochloride
CID 171188466
6-(trifluoromethoxy)spiro[3,4-dihydrochromene-2,1'-cyclopropane]-3-carboxylic acid
CID 163938213
(4S)-5,5-difluoro-4-[2-fluoro-5-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one
CID 171187443
1-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid
CID 138596877
(1R,8R)-4-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9-carboxylic acid
CID 10923663
5-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9-carboxylic acid
CID 15533620
(3aR,6aR)-5-[3-(trifluoromethoxy)benzoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138806940
(2R)-3-[2-chloro-4-(trifluoromethoxy)phenyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
CID 175539913
[7-[2-chloro-5-(trifluoromethoxy)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
CID 175252967
2,2-dimethyl-6-(trifluoromethoxy)-1a,7b-dihydrooxireno[2,3-c]chromene
CID 14857401

Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethoxy)-2,7b-dihydro-1H-cyclopropa[c]chromene-1a-carboxylic acid?
The IUPAC name of 6-(trifluoromethoxy)-2,7b-dihydro-1H-cyclopropa[c]chromene-1a-carboxylic acid (CID 143212851) is 6-(trifluoromethoxy)-2,7b-dihydro-1H-cyclopropa[c]chromene-1a-carboxylic acid.
What is the SMILES notation for 6-(trifluoromethoxy)-2,7b-dihydro-1H-cyclopropa[c]chromene-1a-carboxylic acid?
The canonical SMILES for 6-(trifluoromethoxy)-2,7b-dihydro-1H-cyclopropa[c]chromene-1a-carboxylic acid is O=C(O)C12COc3ccc(OC(F)(F)F)cc3C1C2.
What is the InChIKey of 6-(trifluoromethoxy)-2,7b-dihydro-1H-cyclopropa[c]chromene-1a-carboxylic acid?
The InChIKey is JHEQCTYMOBQIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3O4/c13-12(14,15)19-6-1-2-9-7(3-6)8-4-11(8,5-18-9)10(16)17/h1-3,8H,4-5H2,(H,16,17).
What are the key properties of 6-(trifluoromethoxy)-2,7b-dihydro-1H-cyclopropa[c]chromene-1a-carboxylic acid?
6-(trifluoromethoxy)-2,7b-dihydro-1H-cyclopropa[c]chromene-1a-carboxylic acid has a molecular weight of 274.19 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethoxy)-2,7b-dihydro-1H-cyclopropa[c]chromene-1a-carboxylic acid is sourced from PubChem (CID 143212851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).