3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]benzene-1,2-diol

C10H13F2NO3 — CID 106173037

IUPAC3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]benzene-1,2-diol
SMILESOCC(F)(F)CNCc1cccc(O)c1O
InChIInChI=1S/C10H13F2NO3/c11-10(12,6-14)5-13-4-7-2-1-3-8(15)9(7)16/h1-3,13-16H,4-6H2
InChIKeyLLIGSTQIJUZVEH-UHFFFAOYSA-N
MW233.21 g/mol
LogP0.81
Rot. Bonds5

About 3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]benzene-1,2-diol

3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]benzene-1,2-diol (PubChem CID 106173037) has the molecular formula C10H13F2NO3 and a molecular weight of 233.21 g/mol. Its IUPAC name is 3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]benzene-1,2-diol
PubChem CID106173037
Molecular FormulaC10H13F2NO3
Molecular Weight233.21 g/mol
Exact Mass233.09
IUPAC Name3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]benzene-1,2-diol
SMILESOCC(F)(F)CNCc1cccc(O)c1O
InChIInChI=1S/C10H13F2NO3/c11-10(12,6-14)5-13-4-7-2-1-3-8(15)9(7)16/h1-3,13-16H,4-6H2
InChIKeyLLIGSTQIJUZVEH-UHFFFAOYSA-N
XLogP0.81
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.21
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-[(2-ethylphenyl)methylamino]-2,2-difluoropropan-1-ol
CID 106173018
2,2-difluoro-3-[[2-(trifluoromethyl)phenyl]methylamino]propan-1-ol
CID 104857703
3-[[(2-hydroxyphenyl)methylamino]methyl]benzene-1,2-diol
CID 114331529
3-(1,3-benzodioxol-4-ylmethylamino)-2,2-difluoropropan-1-ol
CID 113462710
2-[(2,3-dihydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107851106
3-[[(2-methyl-2-phenylpropyl)amino]methyl]benzene-1,2-diol
CID 61318092
3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]benzene-1,2-diol
CID 113357920
2,2-difluoro-3-[(2-prop-2-enoxyphenyl)methylamino]propan-1-ol
CID 104857715
3-[(2,3-dihydroxyphenyl)methylamino]-N,2,2-trimethylpropanamide
CID 113357962
2-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-6-methylphenol
CID 112555005
2,2-difluoro-3-[(5-fluoro-2-methylphenyl)methylamino]propan-1-ol
CID 104857334
3-[(2-chloro-5-fluorophenyl)methylamino]-2,2-difluoropropan-1-ol
CID 106175909

Frequently Asked Questions

What is the IUPAC name of 3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]benzene-1,2-diol?
The IUPAC name of 3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]benzene-1,2-diol (CID 106173037) is 3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]benzene-1,2-diol?
The canonical SMILES for 3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]benzene-1,2-diol is OCC(F)(F)CNCc1cccc(O)c1O.
What is the InChIKey of 3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]benzene-1,2-diol?
The InChIKey is LLIGSTQIJUZVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2NO3/c11-10(12,6-14)5-13-4-7-2-1-3-8(15)9(7)16/h1-3,13-16H,4-6H2.
What are the key properties of 3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]benzene-1,2-diol?
3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]benzene-1,2-diol has a molecular weight of 233.21 g/mol, XLogP of 0.81, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]benzene-1,2-diol is sourced from PubChem (CID 106173037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).