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

C12H9F2NO3 — CID 62206208

IUPAC5-[(3,4-difluorophenyl)methylamino]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(NCc2ccc(F)c(F)c2)o1
InChIInChI=1S/C12H9F2NO3/c13-8-2-1-7(5-9(8)14)6-15-11-4-3-10(18-11)12(16)17/h1-5,15H,6H2,(H,16,17)
InChIKeyPRPLEMLSROJZNC-UHFFFAOYSA-N
MW253.20 g/mol
LogP2.87
Rot. Bonds4

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

5-[(3,4-difluorophenyl)methylamino]furan-2-carboxylic acid (PubChem CID 62206208) has the molecular formula C12H9F2NO3 and a molecular weight of 253.20 g/mol. Its IUPAC name is 5-[(3,4-difluorophenyl)methylamino]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3,4-difluorophenyl)methylamino]furan-2-carboxylic acid
PubChem CID62206208
Molecular FormulaC12H9F2NO3
Molecular Weight253.20 g/mol
Exact Mass253.06
IUPAC Name5-[(3,4-difluorophenyl)methylamino]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(NCc2ccc(F)c(F)c2)o1
InChIInChI=1S/C12H9F2NO3/c13-8-2-1-7(5-9(8)14)6-15-11-4-3-10(18-11)12(16)17/h1-5,15H,6H2,(H,16,17)
InChIKeyPRPLEMLSROJZNC-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

5-[1-[(3,4-difluorophenyl)methylamino]ethyl]furan-2-carboxylic acid
CID 103244448
5-[(4-bromophenyl)methylamino]furan-2-carboxylic acid
CID 62206358
5-(pyridin-4-ylmethylamino)furan-2-carboxylic acid
CID 62205130
5-[(3-cyanophenyl)methylamino]furan-2-carboxylic acid
CID 62312630
2-[(3,4-difluorophenyl)methylamino]benzoic acid
CID 43322141
4-[[(3,4-difluorophenyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 103244446
5-(1,2-oxazol-3-ylmethylamino)furan-2-carboxylic acid
CID 81177327
5-[(3,4-difluorophenyl)methylsulfanyl]furan-2-carboxylic acid
CID 82918314
5-[(3,4-difluorophenyl)methylamino]pyridine-2-carboxylic acid
CID 115490715
N,N'-bis[(3,4-difluorophenyl)methyl]oxamide
CID 126500404
5-[[1-(3,4-difluorophenyl)ethylamino]methyl]furan-2-carboxylic acid
CID 63316735
(2S)-2-[(3,4-difluorophenyl)methylamino]propanoic acid
CID 83195012

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-difluorophenyl)methylamino]furan-2-carboxylic acid?
The IUPAC name of 5-[(3,4-difluorophenyl)methylamino]furan-2-carboxylic acid (CID 62206208) is 5-[(3,4-difluorophenyl)methylamino]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(3,4-difluorophenyl)methylamino]furan-2-carboxylic acid?
The canonical SMILES for 5-[(3,4-difluorophenyl)methylamino]furan-2-carboxylic acid is O=C(O)c1ccc(NCc2ccc(F)c(F)c2)o1.
What is the InChIKey of 5-[(3,4-difluorophenyl)methylamino]furan-2-carboxylic acid?
The InChIKey is PRPLEMLSROJZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO3/c13-8-2-1-7(5-9(8)14)6-15-11-4-3-10(18-11)12(16)17/h1-5,15H,6H2,(H,16,17).
What are the key properties of 5-[(3,4-difluorophenyl)methylamino]furan-2-carboxylic acid?
5-[(3,4-difluorophenyl)methylamino]furan-2-carboxylic 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 5-[(3,4-difluorophenyl)methylamino]furan-2-carboxylic acid is sourced from PubChem (CID 62206208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).