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

C11H16FNO2S — CID 143236265

IUPAC3-[1-(3-fluorophenyl)ethylamino]propane-1-sulfinic acid
SMILESCC(NCCCS(=O)O)c1cccc(F)c1
InChIInChI=1S/C11H16FNO2S/c1-9(13-6-3-7-16(14)15)10-4-2-5-11(12)8-10/h2,4-5,8-9,13H,3,6-7H2,1H3,(H,14,15)
InChIKeyQZZOJXQKSBUJTC-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.09
Rot. Bonds6

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

3-[1-(3-fluorophenyl)ethylamino]propane-1-sulfinic acid (PubChem CID 143236265) has the molecular formula C11H16FNO2S and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-[1-(3-fluorophenyl)ethylamino]propane-1-sulfinic acid.

Molecular Properties

Compound Name3-[1-(3-fluorophenyl)ethylamino]propane-1-sulfinic acid
PubChem CID143236265
Molecular FormulaC11H16FNO2S
Molecular Weight245.32 g/mol
Exact Mass245.09
IUPAC Name3-[1-(3-fluorophenyl)ethylamino]propane-1-sulfinic acid
SMILESCC(NCCCS(=O)O)c1cccc(F)c1
InChIInChI=1S/C11H16FNO2S/c1-9(13-6-3-7-16(14)15)10-4-2-5-11(12)8-10/h2,4-5,8-9,13H,3,6-7H2,1H3,(H,14,15)
InChIKeyQZZOJXQKSBUJTC-UHFFFAOYSA-N
XLogP2.09
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(3-methoxyphenyl)ethylamino]propane-1-sulfinic acid
CID 143275367
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-sulfonic acid
CID 58691957
N-[1-(3-fluorophenyl)ethyl]octan-1-amine
CID 43085696
(3R)-N-[(1S)-1-(3-fluorophenyl)ethyl]-3-[(S)-methylsulfinyl]butan-1-amine
CID 97103906
(2S)-4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]butan-2-ol
CID 96787699
N-[1-(3-fluorophenyl)ethyl]hex-5-yn-1-amine
CID 115693973
4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-N'-hydroxybutanimidamide
CID 81365911
(1R)-N-(2-ethylsulfonylethyl)-1-(3-fluorophenyl)ethanamine
CID 81364829
N-(2-ethylsulfonylethyl)-1-(3-fluorophenyl)ethanamine
CID 54964315
(2R)-1-[[(1R)-1-(3-fluorophenyl)ethyl]amino]propan-2-ol
CID 93081927

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-fluorophenyl)ethylamino]propane-1-sulfinic acid?
The IUPAC name of 3-[1-(3-fluorophenyl)ethylamino]propane-1-sulfinic acid (CID 143236265) is 3-[1-(3-fluorophenyl)ethylamino]propane-1-sulfinic acid.
What is the SMILES notation for 3-[1-(3-fluorophenyl)ethylamino]propane-1-sulfinic acid?
The canonical SMILES for 3-[1-(3-fluorophenyl)ethylamino]propane-1-sulfinic acid is CC(NCCCS(=O)O)c1cccc(F)c1.
What is the InChIKey of 3-[1-(3-fluorophenyl)ethylamino]propane-1-sulfinic acid?
The InChIKey is QZZOJXQKSBUJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNO2S/c1-9(13-6-3-7-16(14)15)10-4-2-5-11(12)8-10/h2,4-5,8-9,13H,3,6-7H2,1H3,(H,14,15).
What are the key properties of 3-[1-(3-fluorophenyl)ethylamino]propane-1-sulfinic acid?
3-[1-(3-fluorophenyl)ethylamino]propane-1-sulfinic acid has a molecular weight of 245.32 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-fluorophenyl)ethylamino]propane-1-sulfinic acid is sourced from PubChem (CID 143236265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).