5-[1-[(3,4-difluorophenyl)methylamino]ethyl]furan-2-carboxylic acid

C14H13F2NO3 — CID 103244448

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

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

5-[1-[(3,4-difluorophenyl)methylamino]ethyl]furan-2-carboxylic acid (PubChem CID 103244448) has the molecular formula C14H13F2NO3 and a molecular weight of 281.26 g/mol. Its IUPAC name is 5-[1-[(3,4-difluorophenyl)methylamino]ethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-[(3,4-difluorophenyl)methylamino]ethyl]furan-2-carboxylic acid
PubChem CID103244448
Molecular FormulaC14H13F2NO3
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name5-[1-[(3,4-difluorophenyl)methylamino]ethyl]furan-2-carboxylic acid
SMILESCC(NCc1ccc(F)c(F)c1)c1ccc(C(=O)O)o1
InChIInChI=1S/C14H13F2NO3/c1-8(12-4-5-13(20-12)14(18)19)17-7-9-2-3-10(15)11(16)6-9/h2-6,8,17H,7H2,1H3,(H,18,19)
InChIKeyCISZJNVOPZEQPZ-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)ethylamino]methyl]furan-2-carboxylic acid
CID 63316735
5-[(3,4-difluorophenyl)methylamino]furan-2-carboxylic acid
CID 62206208
(2S)-2-[(3,4-difluorophenyl)methylamino]propanoic acid
CID 83195012
5-[1-[(2-ethylphenyl)methylamino]ethyl]furan-2-carboxylic acid
CID 103253263
5-[1-[2-(4-fluorophenyl)ethylamino]ethyl]furan-2-carboxylic acid
CID 103231980
4-[[(3,4-difluorophenyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 103244446
2-[(3,4-difluorophenyl)methylamino]-N-methylpropanamide
CID 61057983
5-[1-(2-ethylbutylamino)ethyl]furan-2-carboxylic acid
CID 103267053
5-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzene-1,3-diol
CID 107706359
5-[[(3,4-difluorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 103244439
5-[1-(pentan-3-ylamino)ethyl]furan-2-carboxylic acid
CID 103231116
5-[1-(2-methoxyethylamino)ethyl]furan-2-carboxylic acid
CID 103230958

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(3,4-difluorophenyl)methylamino]ethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[1-[(3,4-difluorophenyl)methylamino]ethyl]furan-2-carboxylic acid (CID 103244448) is 5-[1-[(3,4-difluorophenyl)methylamino]ethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[1-[(3,4-difluorophenyl)methylamino]ethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[1-[(3,4-difluorophenyl)methylamino]ethyl]furan-2-carboxylic acid is CC(NCc1ccc(F)c(F)c1)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-[1-[(3,4-difluorophenyl)methylamino]ethyl]furan-2-carboxylic acid?
The InChIKey is CISZJNVOPZEQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO3/c1-8(12-4-5-13(20-12)14(18)19)17-7-9-2-3-10(15)11(16)6-9/h2-6,8,17H,7H2,1H3,(H,18,19).
What are the key properties of 5-[1-[(3,4-difluorophenyl)methylamino]ethyl]furan-2-carboxylic acid?
5-[1-[(3,4-difluorophenyl)methylamino]ethyl]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)methylamino]ethyl]furan-2-carboxylic acid is sourced from PubChem (CID 103244448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).