6-(1-aminoethyl)-2,4-difluoro-3-methylsulfonylphenol

C9H11F2NO3S — CID 117380581

IUPAC6-(1-aminoethyl)-2,4-difluoro-3-methylsulfonylphenol
SMILESCC(N)c1cc(F)c(S(C)(=O)=O)c(F)c1O
InChIInChI=1S/C9H11F2NO3S/c1-4(12)5-3-6(10)9(16(2,14)15)7(11)8(5)13/h3-4,13H,12H2,1-2H3
InChIKeyFEUURMLHEYDXGI-UHFFFAOYSA-N
MW251.25 g/mol
LogP1.09
Rot. Bonds2

About 6-(1-aminoethyl)-2,4-difluoro-3-methylsulfonylphenol

6-(1-aminoethyl)-2,4-difluoro-3-methylsulfonylphenol (PubChem CID 117380581) has the molecular formula C9H11F2NO3S and a molecular weight of 251.25 g/mol. Its IUPAC name is 6-(1-aminoethyl)-2,4-difluoro-3-methylsulfonylphenol.

Molecular Properties

Compound Name6-(1-aminoethyl)-2,4-difluoro-3-methylsulfonylphenol
PubChem CID117380581
Molecular FormulaC9H11F2NO3S
Molecular Weight251.25 g/mol
Exact Mass251.04
IUPAC Name6-(1-aminoethyl)-2,4-difluoro-3-methylsulfonylphenol
SMILESCC(N)c1cc(F)c(S(C)(=O)=O)c(F)c1O
InChIInChI=1S/C9H11F2NO3S/c1-4(12)5-3-6(10)9(16(2,14)15)7(11)8(5)13/h3-4,13H,12H2,1-2H3
InChIKeyFEUURMLHEYDXGI-UHFFFAOYSA-N
XLogP1.09
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3,5-trifluoro-4-methylsulfonylphenyl)ethanamine
CID 117385246
ethyl 2-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)-2-hydroxyacetate
CID 117495234
4-(1-aminoethyl)-3-fluoro-2-methylsulfonylphenol
CID 117337810
6-(2-aminoethyl)-2,4-difluoro-3-methylsulfonylphenol
CID 117380582
3-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)-2-methylpropanoic acid
CID 117474660
6-(1-aminocyclopropyl)-2,4-difluoro-3-methylsulfonylphenol
CID 117412067
4-(1-aminoethyl)-2-chloro-6-fluorobenzene-1,3-diol
CID 84778822
6-(1-aminocyclobutyl)-2,4-difluoro-3-methylsulfonylphenol
CID 117444056
2-[(1S)-1-aminoethyl]-4,6-difluorophenol
CID 55255860
2-[(1R)-1-aminoethyl]-4,6-difluorophenol
CID 130688365
2-[(1R)-1-aminoethyl]-4,5-difluorophenol
CID 55275252
6-[(1S)-1-aminoethyl]-2,3-difluorophenol;hydrochloride
CID 171253098

Frequently Asked Questions

What is the IUPAC name of 6-(1-aminoethyl)-2,4-difluoro-3-methylsulfonylphenol?
The IUPAC name of 6-(1-aminoethyl)-2,4-difluoro-3-methylsulfonylphenol (CID 117380581) is 6-(1-aminoethyl)-2,4-difluoro-3-methylsulfonylphenol.
What is the SMILES notation for 6-(1-aminoethyl)-2,4-difluoro-3-methylsulfonylphenol?
The canonical SMILES for 6-(1-aminoethyl)-2,4-difluoro-3-methylsulfonylphenol is CC(N)c1cc(F)c(S(C)(=O)=O)c(F)c1O.
What is the InChIKey of 6-(1-aminoethyl)-2,4-difluoro-3-methylsulfonylphenol?
The InChIKey is FEUURMLHEYDXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2NO3S/c1-4(12)5-3-6(10)9(16(2,14)15)7(11)8(5)13/h3-4,13H,12H2,1-2H3.
What are the key properties of 6-(1-aminoethyl)-2,4-difluoro-3-methylsulfonylphenol?
6-(1-aminoethyl)-2,4-difluoro-3-methylsulfonylphenol has a molecular weight of 251.25 g/mol, XLogP of 1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-aminoethyl)-2,4-difluoro-3-methylsulfonylphenol is sourced from PubChem (CID 117380581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).