5-[1-(5,6-difluoro-1,3-dihydroisoindol-2-yl)ethyl]furan-2-carboxylic acid

C15H13F2NO3 — CID 146107382

IUPAC5-[1-(5,6-difluoro-1,3-dihydroisoindol-2-yl)ethyl]furan-2-carboxylic acid
SMILESCC(c1ccc(C(=O)O)o1)N1Cc2cc(F)c(F)cc2C1
InChIInChI=1S/C15H13F2NO3/c1-8(13-2-3-14(21-13)15(19)20)18-6-9-4-11(16)12(17)5-10(9)7-18/h2-5,8H,6-7H2,1H3,(H,19,20)
InChIKeyOPFCOXWLCUZOOH-UHFFFAOYSA-N
MW293.27 g/mol
LogP3.33
Rot. Bonds3

About 5-[1-(5,6-difluoro-1,3-dihydroisoindol-2-yl)ethyl]furan-2-carboxylic acid

5-[1-(5,6-difluoro-1,3-dihydroisoindol-2-yl)ethyl]furan-2-carboxylic acid (PubChem CID 146107382) has the molecular formula C15H13F2NO3 and a molecular weight of 293.27 g/mol. Its IUPAC name is 5-[1-(5,6-difluoro-1,3-dihydroisoindol-2-yl)ethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-(5,6-difluoro-1,3-dihydroisoindol-2-yl)ethyl]furan-2-carboxylic acid
PubChem CID146107382
Molecular FormulaC15H13F2NO3
Molecular Weight293.27 g/mol
Exact Mass293.09
IUPAC Name5-[1-(5,6-difluoro-1,3-dihydroisoindol-2-yl)ethyl]furan-2-carboxylic acid
SMILESCC(c1ccc(C(=O)O)o1)N1Cc2cc(F)c(F)cc2C1
InChIInChI=1S/C15H13F2NO3/c1-8(13-2-3-14(21-13)15(19)20)18-6-9-4-11(16)12(17)5-10(9)7-18/h2-5,8H,6-7H2,1H3,(H,19,20)
InChIKeyOPFCOXWLCUZOOH-UHFFFAOYSA-N
XLogP3.33
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]furan-2-carboxylic acid
CID 79085629
5-[1-(1,4-thiazepan-4-yl)ethyl]furan-2-carboxylic acid
CID 79083657
5-[1-(3-hydroxypiperidin-1-yl)ethyl]furan-2-carboxylic acid
CID 79083924
5-[1-(3-methoxypyrrolidin-1-yl)ethyl]furan-2-carboxylic acid
CID 103535178
5-[1-(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethyl]furan-2-carboxylic acid
CID 146136796
5-[1-[2-(hydroxymethyl)morpholin-4-yl]ethyl]furan-2-carboxylic acid
CID 81204459
5-[1-(2-ethylmorpholin-4-yl)ethyl]furan-2-carboxylic acid
CID 79083918
5-[1-[(3,4-difluorophenyl)methylamino]ethyl]furan-2-carboxylic acid
CID 103244448
5-[1-(4-pyridin-2-ylpiperazin-1-yl)ethyl]furan-2-carboxylic acid
CID 22683858
5-[1-(2-ethylpyrrolidin-1-yl)ethyl]furan-2-carboxylic acid
CID 79083753
5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]furan-2-carboxylic acid
CID 79084519
5-(1-bromoethyl)furan-2-carboxylic acid
CID 174249698

Frequently Asked Questions

What is the IUPAC name of 5-[1-(5,6-difluoro-1,3-dihydroisoindol-2-yl)ethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[1-(5,6-difluoro-1,3-dihydroisoindol-2-yl)ethyl]furan-2-carboxylic acid (CID 146107382) is 5-[1-(5,6-difluoro-1,3-dihydroisoindol-2-yl)ethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[1-(5,6-difluoro-1,3-dihydroisoindol-2-yl)ethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[1-(5,6-difluoro-1,3-dihydroisoindol-2-yl)ethyl]furan-2-carboxylic acid is CC(c1ccc(C(=O)O)o1)N1Cc2cc(F)c(F)cc2C1.
What is the InChIKey of 5-[1-(5,6-difluoro-1,3-dihydroisoindol-2-yl)ethyl]furan-2-carboxylic acid?
The InChIKey is OPFCOXWLCUZOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO3/c1-8(13-2-3-14(21-13)15(19)20)18-6-9-4-11(16)12(17)5-10(9)7-18/h2-5,8H,6-7H2,1H3,(H,19,20).
What are the key properties of 5-[1-(5,6-difluoro-1,3-dihydroisoindol-2-yl)ethyl]furan-2-carboxylic acid?
5-[1-(5,6-difluoro-1,3-dihydroisoindol-2-yl)ethyl]furan-2-carboxylic acid has a molecular weight of 293.27 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(5,6-difluoro-1,3-dihydroisoindol-2-yl)ethyl]furan-2-carboxylic acid is sourced from PubChem (CID 146107382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).