5-[[1-(3,4-difluorophenyl)ethylamino]methyl]furan-2-carboxylic acid

C14H13F2NO3 — CID 63316735

IUPAC5-[[1-(3,4-difluorophenyl)ethylamino]methyl]furan-2-carboxylic acid
SMILESCC(NCc1ccc(C(=O)O)o1)c1ccc(F)c(F)c1
InChIInChI=1S/C14H13F2NO3/c1-8(9-2-4-11(15)12(16)6-9)17-7-10-3-5-13(20-10)14(18)19/h2-6,8,17H,7H2,1H3,(H,18,19)
InChIKeyUDKOZIOEUDHAQF-UHFFFAOYSA-N
MW281.26 g/mol
LogP3.11
Rot. Bonds5

About 5-[[1-(3,4-difluorophenyl)ethylamino]methyl]furan-2-carboxylic acid

5-[[1-(3,4-difluorophenyl)ethylamino]methyl]furan-2-carboxylic acid (PubChem CID 63316735) has the molecular formula C14H13F2NO3 and a molecular weight of 281.26 g/mol. Its IUPAC name is 5-[[1-(3,4-difluorophenyl)ethylamino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-(3,4-difluorophenyl)ethylamino]methyl]furan-2-carboxylic acid
PubChem CID63316735
Molecular FormulaC14H13F2NO3
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name5-[[1-(3,4-difluorophenyl)ethylamino]methyl]furan-2-carboxylic acid
SMILESCC(NCc1ccc(C(=O)O)o1)c1ccc(F)c(F)c1
InChIInChI=1S/C14H13F2NO3/c1-8(9-2-4-11(15)12(16)6-9)17-7-10-3-5-13(20-10)14(18)19/h2-6,8,17H,7H2,1H3,(H,18,19)
InChIKeyUDKOZIOEUDHAQF-UHFFFAOYSA-N
XLogP3.11
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[1-[(3,4-difluorophenyl)methylamino]ethyl]furan-2-carboxylic acid
CID 103244448
5-[[[1-(4-chlorophenyl)-2-methylpropyl]amino]methyl]furan-2-carboxylic acid
CID 63316509
5-[[[(1R)-1-pyridin-3-ylethyl]amino]methyl]furan-2-carboxylic acid
CID 81404845
5-[(but-3-yn-2-ylamino)methyl]furan-2-carboxylic acid
CID 114414880
5-[[1-(5-fluoro-2-methoxyphenyl)ethylamino]methyl]furan-2-carboxylic acid
CID 63316923
5-[[1-(2,5-dimethylphenyl)ethylamino]methyl]furan-2-carboxylic acid
CID 63317147
5-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]furan-2-carboxylic acid
CID 81383105
1-(3,4-difluorophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 62121099
1-(3,4-difluorophenyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]ethanamine
CID 60713930
N-[(4-chlorophenyl)methyl]-2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]acetamide
CID 9376233
2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]acetamide
CID 8637979
2-[1-(3,4-difluorophenyl)ethylamino]-N-propan-2-ylacetamide
CID 43398099

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(3,4-difluorophenyl)ethylamino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[1-(3,4-difluorophenyl)ethylamino]methyl]furan-2-carboxylic acid (CID 63316735) is 5-[[1-(3,4-difluorophenyl)ethylamino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[1-(3,4-difluorophenyl)ethylamino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[1-(3,4-difluorophenyl)ethylamino]methyl]furan-2-carboxylic acid is CC(NCc1ccc(C(=O)O)o1)c1ccc(F)c(F)c1.
What is the InChIKey of 5-[[1-(3,4-difluorophenyl)ethylamino]methyl]furan-2-carboxylic acid?
The InChIKey is UDKOZIOEUDHAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO3/c1-8(9-2-4-11(15)12(16)6-9)17-7-10-3-5-13(20-10)14(18)19/h2-6,8,17H,7H2,1H3,(H,18,19).
What are the key properties of 5-[[1-(3,4-difluorophenyl)ethylamino]methyl]furan-2-carboxylic acid?
5-[[1-(3,4-difluorophenyl)ethylamino]methyl]furan-2-carboxylic acid has a molecular weight of 281.26 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(3,4-difluorophenyl)ethylamino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 63316735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).