3-[1-(3-fluorophenyl)ethylamino]propane-1-sulfonic acid

C11H16FNO3S — CID 58691957

IUPAC3-[1-(3-fluorophenyl)ethylamino]propane-1-sulfonic acid
SMILESCC(NCCCS(=O)(=O)O)c1cccc(F)c1
InChIInChI=1S/C11H16FNO3S/c1-9(10-4-2-5-11(12)8-10)13-6-3-7-17(14,15)16/h2,4-5,8-9,13H,3,6-7H2,1H3,(H,14,15,16)
InChIKeyDKVPKJMBIFWSRM-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.75
Rot. Bonds6

About 3-[1-(3-fluorophenyl)ethylamino]propane-1-sulfonic acid

3-[1-(3-fluorophenyl)ethylamino]propane-1-sulfonic acid (PubChem CID 58691957) has the molecular formula C11H16FNO3S and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-[1-(3-fluorophenyl)ethylamino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[1-(3-fluorophenyl)ethylamino]propane-1-sulfonic acid
PubChem CID58691957
Molecular FormulaC11H16FNO3S
Molecular Weight261.32 g/mol
Exact Mass261.08
IUPAC Name3-[1-(3-fluorophenyl)ethylamino]propane-1-sulfonic acid
SMILESCC(NCCCS(=O)(=O)O)c1cccc(F)c1
InChIInChI=1S/C11H16FNO3S/c1-9(10-4-2-5-11(12)8-10)13-6-3-7-17(14,15)16/h2,4-5,8-9,13H,3,6-7H2,1H3,(H,14,15,16)
InChIKeyDKVPKJMBIFWSRM-UHFFFAOYSA-N
XLogP1.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-ethylsulfonylethyl)-1-(3-fluorophenyl)ethanamine
CID 54964315
(1R)-N-(2-ethylsulfonylethyl)-1-(3-fluorophenyl)ethanamine
CID 81364829
N-[1-(3-fluorophenyl)ethyl]octan-1-amine
CID 43085696
4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]butanoic acid
CID 81365721
N-[(1R)-1-(3-fluorophenyl)ethyl]-4-methylpentan-1-amine
CID 83155543
3-[1-(3-fluorophenyl)ethylamino]propane-1-sulfinic acid
CID 143236265
N-[1-(3-fluorophenyl)ethyl]hex-5-yn-1-amine
CID 115693973
(2S)-4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]butan-2-ol
CID 96787699
N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylsulfonylpropan-1-amine
CID 81372354
4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-N'-hydroxybutanimidamide
CID 81365911
5-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylpentanenitrile
CID 65253932
6-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile
CID 106709481

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-fluorophenyl)ethylamino]propane-1-sulfonic acid?
The IUPAC name of 3-[1-(3-fluorophenyl)ethylamino]propane-1-sulfonic acid (CID 58691957) is 3-[1-(3-fluorophenyl)ethylamino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[1-(3-fluorophenyl)ethylamino]propane-1-sulfonic acid?
The canonical SMILES for 3-[1-(3-fluorophenyl)ethylamino]propane-1-sulfonic acid is CC(NCCCS(=O)(=O)O)c1cccc(F)c1.
What is the InChIKey of 3-[1-(3-fluorophenyl)ethylamino]propane-1-sulfonic acid?
The InChIKey is DKVPKJMBIFWSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNO3S/c1-9(10-4-2-5-11(12)8-10)13-6-3-7-17(14,15)16/h2,4-5,8-9,13H,3,6-7H2,1H3,(H,14,15,16).
What are the key properties of 3-[1-(3-fluorophenyl)ethylamino]propane-1-sulfonic acid?
3-[1-(3-fluorophenyl)ethylamino]propane-1-sulfonic acid has a molecular weight of 261.32 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-fluorophenyl)ethylamino]propane-1-sulfonic acid is sourced from PubChem (CID 58691957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).