2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]furan-3-carboxylic acid

C9H11F2NO4 — CID 106178210

IUPAC2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]furan-3-carboxylic acid
SMILESO=C(O)c1ccoc1CNCC(F)(F)CO
InChIInChI=1S/C9H11F2NO4/c10-9(11,5-13)4-12-3-7-6(8(14)15)1-2-16-7/h1-2,12-13H,3-5H2,(H,14,15)
InChIKeyXMOWXRCHODQSAL-UHFFFAOYSA-N
MW235.19 g/mol
LogP0.69
Rot. Bonds6

About 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]furan-3-carboxylic acid

2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]furan-3-carboxylic acid (PubChem CID 106178210) has the molecular formula C9H11F2NO4 and a molecular weight of 235.19 g/mol. Its IUPAC name is 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]furan-3-carboxylic acid
PubChem CID106178210
Molecular FormulaC9H11F2NO4
Molecular Weight235.19 g/mol
Exact Mass235.07
IUPAC Name2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]furan-3-carboxylic acid
SMILESO=C(O)c1ccoc1CNCC(F)(F)CO
InChIInChI=1S/C9H11F2NO4/c10-9(11,5-13)4-12-3-7-6(8(14)15)1-2-16-7/h1-2,12-13H,3-5H2,(H,14,15)
InChIKeyXMOWXRCHODQSAL-UHFFFAOYSA-N
XLogP0.69
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-hydroxyethylamino)methyl]furan-3-carboxylic acid
CID 103238234
2-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]furan-3-carboxylic acid
CID 114150251
2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 103253069
2-[(furan-2-ylmethylamino)methyl]furan-3-carboxylic acid
CID 103235122
2-(butylaminomethyl)furan-3-carboxylic acid
CID 103232661
2-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]furan-3-carboxylic acid
CID 103260311
2-[[(2-methylphenyl)methylamino]methyl]furan-3-carboxylic acid
CID 103239789
2-[(hexylamino)methyl]furan-3-carboxylic acid
CID 103251782
2-[[(5-ethylthiophen-2-yl)methylamino]methyl]furan-3-carboxylic acid
CID 106004291
2-[[(3-morpholin-4-yl-3-oxopropyl)amino]methyl]furan-3-carboxylic acid
CID 103262999
2-[[(4-methylcyclohexyl)methylamino]methyl]furan-3-carboxylic acid
CID 103250437
2-[(2-phenylpropan-2-ylamino)methyl]furan-3-carboxylic acid
CID 114264135

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]furan-3-carboxylic acid (CID 106178210) is 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]furan-3-carboxylic acid is O=C(O)c1ccoc1CNCC(F)(F)CO.
What is the InChIKey of 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]furan-3-carboxylic acid?
The InChIKey is XMOWXRCHODQSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2NO4/c10-9(11,5-13)4-12-3-7-6(8(14)15)1-2-16-7/h1-2,12-13H,3-5H2,(H,14,15).
What are the key properties of 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]furan-3-carboxylic acid?
2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]furan-3-carboxylic acid has a molecular weight of 235.19 g/mol, XLogP of 0.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 106178210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).