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

C14H13F2NO3 — CID 104608254

IUPAC5-[[1-(2,5-difluorophenyl)ethylamino]methyl]furan-3-carboxylic acid
SMILESCC(NCc1cc(C(=O)O)co1)c1cc(F)ccc1F
InChIInChI=1S/C14H13F2NO3/c1-8(12-5-10(15)2-3-13(12)16)17-6-11-4-9(7-20-11)14(18)19/h2-5,7-8,17H,6H2,1H3,(H,18,19)
InChIKeyOZDOZXQMGAREDS-UHFFFAOYSA-N
MW281.26 g/mol
LogP3.11
Rot. Bonds5

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

5-[[1-(2,5-difluorophenyl)ethylamino]methyl]furan-3-carboxylic acid (PubChem CID 104608254) has the molecular formula C14H13F2NO3 and a molecular weight of 281.26 g/mol. Its IUPAC name is 5-[[1-(2,5-difluorophenyl)ethylamino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[[1-(2,5-difluorophenyl)ethylamino]methyl]furan-3-carboxylic acid
PubChem CID104608254
Molecular FormulaC14H13F2NO3
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name5-[[1-(2,5-difluorophenyl)ethylamino]methyl]furan-3-carboxylic acid
SMILESCC(NCc1cc(C(=O)O)co1)c1cc(F)ccc1F
InChIInChI=1S/C14H13F2NO3/c1-8(12-5-10(15)2-3-13(12)16)17-6-11-4-9(7-20-11)14(18)19/h2-5,7-8,17H,6H2,1H3,(H,18,19)
InChIKeyOZDOZXQMGAREDS-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-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]furan-3-carboxylic acid
CID 113432548
2-[5-[[1-(2,5-difluorophenyl)ethylamino]methyl]thiophen-2-yl]acetic acid
CID 82886720
5-[[1-(2,5-difluorophenyl)ethylamino]methyl]thiophene-3-carboxamide
CID 79613665
5-[(2-ethoxy-4-fluoroanilino)methyl]furan-3-carboxylic acid
CID 104608490
1-(2,5-difluorophenyl)-N-[(2,5-difluorophenyl)methyl]ethanamine
CID 43674183
5-[(1-phenylpropan-2-ylamino)methyl]furan-3-carboxylic acid
CID 104608921
2-[1-(2,5-difluorophenyl)ethylamino]acetamide
CID 16773661
4-[[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]methyl]-N-ethylbenzamide
CID 97099961
5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]furan-3-carboxylic acid
CID 113432461
5-[(1-methylsulfonylpropan-2-ylamino)methyl]furan-3-carboxylic acid
CID 104608992
5-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]furan-3-carboxylic acid
CID 104608892
2-bromo-N-[1-(2,5-difluorophenyl)ethyl]-2-methylpropanamide
CID 114327764

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2,5-difluorophenyl)ethylamino]methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[[1-(2,5-difluorophenyl)ethylamino]methyl]furan-3-carboxylic acid (CID 104608254) is 5-[[1-(2,5-difluorophenyl)ethylamino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[[1-(2,5-difluorophenyl)ethylamino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[[1-(2,5-difluorophenyl)ethylamino]methyl]furan-3-carboxylic acid is CC(NCc1cc(C(=O)O)co1)c1cc(F)ccc1F.
What is the InChIKey of 5-[[1-(2,5-difluorophenyl)ethylamino]methyl]furan-3-carboxylic acid?
The InChIKey is OZDOZXQMGAREDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO3/c1-8(12-5-10(15)2-3-13(12)16)17-6-11-4-9(7-20-11)14(18)19/h2-5,7-8,17H,6H2,1H3,(H,18,19).
What are the key properties of 5-[[1-(2,5-difluorophenyl)ethylamino]methyl]furan-3-carboxylic acid?
5-[[1-(2,5-difluorophenyl)ethylamino]methyl]furan-3-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-(2,5-difluorophenyl)ethylamino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 104608254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).