1-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]cyclopropane-1-carboxylic acid

C13H13FO4 — CID 117383273

IUPAC1-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2cc(CF)cc3c2OCCO3)CC1
InChIInChI=1S/C13H13FO4/c14-7-8-5-9(13(1-2-13)12(15)16)11-10(6-8)17-3-4-18-11/h5-6H,1-4,7H2,(H,15,16)
InChIKeyDLGUUHFNADECAV-UHFFFAOYSA-N
MW252.24 g/mol
LogP2.04
Rot. Bonds3

About 1-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]cyclopropane-1-carboxylic acid

1-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 117383273) has the molecular formula C13H13FO4 and a molecular weight of 252.24 g/mol. Its IUPAC name is 1-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]cyclopropane-1-carboxylic acid
PubChem CID117383273
Molecular FormulaC13H13FO4
Molecular Weight252.24 g/mol
Exact Mass252.08
IUPAC Name1-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2cc(CF)cc3c2OCCO3)CC1
InChIInChI=1S/C13H13FO4/c14-7-8-5-9(13(1-2-13)12(15)16)11-10(6-8)17-3-4-18-11/h5-6H,1-4,7H2,(H,15,16)
InChIKeyDLGUUHFNADECAV-UHFFFAOYSA-N
XLogP2.04
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropane-1-carboxylic acid
CID 117344322
1-(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropane-1-carboxylic acid
CID 117340100
3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
CID 84701892
1-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropane-1-carboxylic acid
CID 117429567
2-amino-1-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone
CID 84689626
1-[[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]cyclopropan-1-ol
CID 117348853
1-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropane-1-carboxylic acid
CID 117373353
1-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]cyclopropane-1-carboxylic acid
CID 117348458
2-amino-3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
CID 117390651
7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 84666659
1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopropane-1-carboxylic acid
CID 117465469
1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropane-1-carboxylic acid
CID 117428551

Frequently Asked Questions

What is the IUPAC name of 1-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]cyclopropane-1-carboxylic acid (CID 117383273) is 1-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]cyclopropane-1-carboxylic acid is O=C(O)C1(c2cc(CF)cc3c2OCCO3)CC1.
What is the InChIKey of 1-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is DLGUUHFNADECAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FO4/c14-7-8-5-9(13(1-2-13)12(15)16)11-10(6-8)17-3-4-18-11/h5-6H,1-4,7H2,(H,15,16).
What are the key properties of 1-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]cyclopropane-1-carboxylic acid?
1-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 252.24 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117383273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).