2,3-difluoro-4-(furan-2-ylmethylamino)benzoic acid

C12H9F2NO3 — CID 79837782

IUPAC2,3-difluoro-4-(furan-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCc2ccco2)c(F)c1F
InChIInChI=1S/C12H9F2NO3/c13-10-8(12(16)17)3-4-9(11(10)14)15-6-7-2-1-5-18-7/h1-5,15H,6H2,(H,16,17)
InChIKeyXUSHSEKOQODXMP-UHFFFAOYSA-N
MW253.20 g/mol
LogP2.87
Rot. Bonds4

About 2,3-difluoro-4-(furan-2-ylmethylamino)benzoic acid

2,3-difluoro-4-(furan-2-ylmethylamino)benzoic acid (PubChem CID 79837782) has the molecular formula C12H9F2NO3 and a molecular weight of 253.20 g/mol. Its IUPAC name is 2,3-difluoro-4-(furan-2-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-4-(furan-2-ylmethylamino)benzoic acid
PubChem CID79837782
Molecular FormulaC12H9F2NO3
Molecular Weight253.20 g/mol
Exact Mass253.06
IUPAC Name2,3-difluoro-4-(furan-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCc2ccco2)c(F)c1F
InChIInChI=1S/C12H9F2NO3/c13-10-8(12(16)17)3-4-9(11(10)14)15-6-7-2-1-5-18-7/h1-5,15H,6H2,(H,16,17)
InChIKeyXUSHSEKOQODXMP-UHFFFAOYSA-N
XLogP2.87
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.20
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(furan-2-ylmethylamino)-5-nitrobenzoic acid
CID 2725579
2-[3-fluoro-4-(furan-2-ylmethylamino)phenyl]acetic acid
CID 82296842
2-fluoro-N-(furan-2-ylmethyl)-3-methylaniline
CID 115904329
4-[[4-(aminomethyl)phenyl]methylamino]-2,3-difluorobenzoic acid
CID 81093298
2,3-difluoro-4-[1-(furan-2-yl)ethylamino]benzoic acid
CID 79838073
2-bromo-4-(furan-2-ylmethylamino)benzoic acid
CID 107281668
5-(furan-2-ylmethylamino)-N-(2,3,4-trifluorophenyl)pyrazine-2-carboxamide
CID 109279633
2,3,4-trifluoro-N-[6-(furan-2-ylmethylamino)-3-pyridinyl]benzamide
CID 113011352
CID 68522905
CID 68522905
2,3,4-trifluoro-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]benzamide
CID 112992005
2,3,5-trifluoro-N-(furan-2-ylmethyl)aniline
CID 62811049
5-bromo-2-(furan-2-ylmethylcarbamoylamino)benzoic acid
CID 62074358

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(furan-2-ylmethylamino)benzoic acid?
The IUPAC name of 2,3-difluoro-4-(furan-2-ylmethylamino)benzoic acid (CID 79837782) is 2,3-difluoro-4-(furan-2-ylmethylamino)benzoic acid.
What is the SMILES notation for 2,3-difluoro-4-(furan-2-ylmethylamino)benzoic acid?
The canonical SMILES for 2,3-difluoro-4-(furan-2-ylmethylamino)benzoic acid is O=C(O)c1ccc(NCc2ccco2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-(furan-2-ylmethylamino)benzoic acid?
The InChIKey is XUSHSEKOQODXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO3/c13-10-8(12(16)17)3-4-9(11(10)14)15-6-7-2-1-5-18-7/h1-5,15H,6H2,(H,16,17).
What are the key properties of 2,3-difluoro-4-(furan-2-ylmethylamino)benzoic acid?
2,3-difluoro-4-(furan-2-ylmethylamino)benzoic acid has a molecular weight of 253.20 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-(furan-2-ylmethylamino)benzoic acid is sourced from PubChem (CID 79837782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).