4-(1-aminoethyl)-3-fluoro-2-methylsulfonylphenol

C9H12FNO3S — CID 117337810

IUPAC4-(1-aminoethyl)-3-fluoro-2-methylsulfonylphenol
SMILESCC(N)c1ccc(O)c(S(C)(=O)=O)c1F
InChIInChI=1S/C9H12FNO3S/c1-5(11)6-3-4-7(12)9(8(6)10)15(2,13)14/h3-5,12H,11H2,1-2H3
InChIKeyIUQXTCAQKGNLFW-UHFFFAOYSA-N
MW233.26 g/mol
LogP0.95
Rot. Bonds2

About 4-(1-aminoethyl)-3-fluoro-2-methylsulfonylphenol

4-(1-aminoethyl)-3-fluoro-2-methylsulfonylphenol (PubChem CID 117337810) has the molecular formula C9H12FNO3S and a molecular weight of 233.26 g/mol. Its IUPAC name is 4-(1-aminoethyl)-3-fluoro-2-methylsulfonylphenol.

Molecular Properties

Compound Name4-(1-aminoethyl)-3-fluoro-2-methylsulfonylphenol
PubChem CID117337810
Molecular FormulaC9H12FNO3S
Molecular Weight233.26 g/mol
Exact Mass233.05
IUPAC Name4-(1-aminoethyl)-3-fluoro-2-methylsulfonylphenol
SMILESCC(N)c1ccc(O)c(S(C)(=O)=O)c1F
InChIInChI=1S/C9H12FNO3S/c1-5(11)6-3-4-7(12)9(8(6)10)15(2,13)14/h3-5,12H,11H2,1-2H3
InChIKeyIUQXTCAQKGNLFW-UHFFFAOYSA-N
XLogP0.95
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.26
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(1-aminoethyl)-2,4-difluoro-3-methylsulfonylphenol
CID 117380581
1-(2,3,5-trifluoro-4-methylsulfonylphenyl)ethanamine
CID 117385246
4-(3-aminopropyl)-3-fluoro-2-methylsulfonylphenol
CID 117370179
4-(2-amino-2-methylpropyl)-3-fluoro-2-methylsulfonylphenol
CID 117407301
4-(1-aminoethyl)-2,3-dimethylphenol
CID 82266494
1-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)ethanol
CID 117373186
4-[(1R)-1-amino-2-methylpropyl]-2,3-difluorophenol
CID 130690034
4-(2-amino-1-hydroxypropyl)-2-fluorobenzene-1,3-diol
CID 84776108
1-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)cyclopropane-1-carboxylic acid
CID 117437970
2-fluoro-6-hydroxy-3-methylbenzenesulfonyl chloride
CID 84789817
6-[(1R)-1-aminoethyl]-3-fluoro-2-methylphenol
CID 55274097
6-[(1S)-1-aminoethyl]-2,3-difluorophenol;hydrochloride
CID 171253098

Frequently Asked Questions

What is the IUPAC name of 4-(1-aminoethyl)-3-fluoro-2-methylsulfonylphenol?
The IUPAC name of 4-(1-aminoethyl)-3-fluoro-2-methylsulfonylphenol (CID 117337810) is 4-(1-aminoethyl)-3-fluoro-2-methylsulfonylphenol.
What is the SMILES notation for 4-(1-aminoethyl)-3-fluoro-2-methylsulfonylphenol?
The canonical SMILES for 4-(1-aminoethyl)-3-fluoro-2-methylsulfonylphenol is CC(N)c1ccc(O)c(S(C)(=O)=O)c1F.
What is the InChIKey of 4-(1-aminoethyl)-3-fluoro-2-methylsulfonylphenol?
The InChIKey is IUQXTCAQKGNLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO3S/c1-5(11)6-3-4-7(12)9(8(6)10)15(2,13)14/h3-5,12H,11H2,1-2H3.
What are the key properties of 4-(1-aminoethyl)-3-fluoro-2-methylsulfonylphenol?
4-(1-aminoethyl)-3-fluoro-2-methylsulfonylphenol has a molecular weight of 233.26 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminoethyl)-3-fluoro-2-methylsulfonylphenol is sourced from PubChem (CID 117337810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).