2-[[1-(3,4-difluorophenyl)ethyl-methylamino]methyl]furan-3-carboxylic acid

C15H15F2NO3 — CID 146134824

IUPAC2-[[1-(3,4-difluorophenyl)ethyl-methylamino]methyl]furan-3-carboxylic acid
SMILESCC(c1ccc(F)c(F)c1)N(C)Cc1occc1C(=O)O
InChIInChI=1S/C15H15F2NO3/c1-9(10-3-4-12(16)13(17)7-10)18(2)8-14-11(15(19)20)5-6-21-14/h3-7,9H,8H2,1-2H3,(H,19,20)
InChIKeyZNEMYXATZBPRJT-UHFFFAOYSA-N
MW295.29 g/mol
LogP3.45
Rot. Bonds5

About 2-[[1-(3,4-difluorophenyl)ethyl-methylamino]methyl]furan-3-carboxylic acid

2-[[1-(3,4-difluorophenyl)ethyl-methylamino]methyl]furan-3-carboxylic acid (PubChem CID 146134824) has the molecular formula C15H15F2NO3 and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-[[1-(3,4-difluorophenyl)ethyl-methylamino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[[1-(3,4-difluorophenyl)ethyl-methylamino]methyl]furan-3-carboxylic acid
PubChem CID146134824
Molecular FormulaC15H15F2NO3
Molecular Weight295.29 g/mol
Exact Mass295.10
IUPAC Name2-[[1-(3,4-difluorophenyl)ethyl-methylamino]methyl]furan-3-carboxylic acid
SMILESCC(c1ccc(F)c(F)c1)N(C)Cc1occc1C(=O)O
InChIInChI=1S/C15H15F2NO3/c1-9(10-3-4-12(16)13(17)7-10)18(2)8-14-11(15(19)20)5-6-21-14/h3-7,9H,8H2,1-2H3,(H,19,20)
InChIKeyZNEMYXATZBPRJT-UHFFFAOYSA-N
XLogP3.45
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-cyclopropylethyl(methyl)amino]methyl]furan-3-carboxylic acid
CID 43569345
N-cyclopentyl-2-[1-(3,4-difluorophenyl)ethyl-methylamino]acetamide
CID 46527777
2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103257184
5-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylcarbamoyl]furan-2-carboxylic acid
CID 99851695
5-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylcarbamoyl]furan-2-carboxylic acid
CID 99851696
2-[4-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]acetyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 78836885
2-[1-(3,4-difluorophenyl)ethyl-methylamino]-N-(propylcarbamoyl)acetamide
CID 46620951
2-[[2-methoxyethyl(propan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 82951427
2-[[ethyl(2-methylbutyl)amino]methyl]furan-3-carboxylic acid
CID 79476778
1-(3,4-difluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethanamine
CID 78837029
N-[1-(3,4-difluorophenyl)ethyl]-2,2,2-trifluoro-N-methylacetamide
CID 62732806
2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 103265787

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,4-difluorophenyl)ethyl-methylamino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[[1-(3,4-difluorophenyl)ethyl-methylamino]methyl]furan-3-carboxylic acid (CID 146134824) is 2-[[1-(3,4-difluorophenyl)ethyl-methylamino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[[1-(3,4-difluorophenyl)ethyl-methylamino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[[1-(3,4-difluorophenyl)ethyl-methylamino]methyl]furan-3-carboxylic acid is CC(c1ccc(F)c(F)c1)N(C)Cc1occc1C(=O)O.
What is the InChIKey of 2-[[1-(3,4-difluorophenyl)ethyl-methylamino]methyl]furan-3-carboxylic acid?
The InChIKey is ZNEMYXATZBPRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NO3/c1-9(10-3-4-12(16)13(17)7-10)18(2)8-14-11(15(19)20)5-6-21-14/h3-7,9H,8H2,1-2H3,(H,19,20).
What are the key properties of 2-[[1-(3,4-difluorophenyl)ethyl-methylamino]methyl]furan-3-carboxylic acid?
2-[[1-(3,4-difluorophenyl)ethyl-methylamino]methyl]furan-3-carboxylic acid has a molecular weight of 295.29 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,4-difluorophenyl)ethyl-methylamino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 146134824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).