1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopropane-1-carboxylic acid

C13H11F3O4 — CID 117465469

IUPAC1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2cc3c(cc2C(F)(F)F)OCCO3)CC1
InChIInChI=1S/C13H11F3O4/c14-13(15,16)8-6-10-9(19-3-4-20-10)5-7(8)12(1-2-12)11(17)18/h5-6H,1-4H2,(H,17,18)
InChIKeyFCHOFTBHMDMFCB-UHFFFAOYSA-N
MW288.22 g/mol
LogP2.59
Rot. Bonds2

About 1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopropane-1-carboxylic acid

1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopropane-1-carboxylic acid (PubChem CID 117465469) has the molecular formula C13H11F3O4 and a molecular weight of 288.22 g/mol. Its IUPAC name is 1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopropane-1-carboxylic acid
PubChem CID117465469
Molecular FormulaC13H11F3O4
Molecular Weight288.22 g/mol
Exact Mass288.06
IUPAC Name1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2cc3c(cc2C(F)(F)F)OCCO3)CC1
InChIInChI=1S/C13H11F3O4/c14-13(15,16)8-6-10-9(19-3-4-20-10)5-7(8)12(1-2-12)11(17)18/h5-6H,1-4H2,(H,17,18)
InChIKeyFCHOFTBHMDMFCB-UHFFFAOYSA-N
XLogP2.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentane-1-carboxylic acid
CID 117497601
1-[4-fluoro-2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 117112349
1-[2,4-bis(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 138110947
1-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxylic acid
CID 117445875
1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid
CID 117442442
7-(1-isocyanatocyclobutyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine
CID 117482111
1-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]cyclopropan-1-amine
CID 84810040
1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid
CID 117410193
1-[1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopropyl]ethanamine
CID 117463445
[1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentyl]methanamine
CID 117485431
1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylic acid
CID 117442420
1-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]cyclopropane-1-carboxylic acid
CID 117348458

Frequently Asked Questions

What is the IUPAC name of 1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopropane-1-carboxylic acid (CID 117465469) is 1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopropane-1-carboxylic acid is O=C(O)C1(c2cc3c(cc2C(F)(F)F)OCCO3)CC1.
What is the InChIKey of 1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopropane-1-carboxylic acid?
The InChIKey is FCHOFTBHMDMFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O4/c14-13(15,16)8-6-10-9(19-3-4-20-10)5-7(8)12(1-2-12)11(17)18/h5-6H,1-4H2,(H,17,18).
What are the key properties of 1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopropane-1-carboxylic acid?
1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopropane-1-carboxylic acid has a molecular weight of 288.22 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117465469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).