3-[1-(3,5-difluorophenyl)ethylamino]propane-1-sulfonic acid

C11H15F2NO3S — CID 11492852

IUPAC3-[1-(3,5-difluorophenyl)ethylamino]propane-1-sulfonic acid
SMILESCC(NCCCS(=O)(=O)O)c1cc(F)cc(F)c1
InChIInChI=1S/C11H15F2NO3S/c1-8(14-3-2-4-18(15,16)17)9-5-10(12)7-11(13)6-9/h5-8,14H,2-4H2,1H3,(H,15,16,17)
InChIKeyIKPHOCMCJBUVMA-UHFFFAOYSA-N
MW279.31 g/mol
LogP1.89
Rot. Bonds6

About 3-[1-(3,5-difluorophenyl)ethylamino]propane-1-sulfonic acid

3-[1-(3,5-difluorophenyl)ethylamino]propane-1-sulfonic acid (PubChem CID 11492852) has the molecular formula C11H15F2NO3S and a molecular weight of 279.31 g/mol. Its IUPAC name is 3-[1-(3,5-difluorophenyl)ethylamino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[1-(3,5-difluorophenyl)ethylamino]propane-1-sulfonic acid
PubChem CID11492852
Molecular FormulaC11H15F2NO3S
Molecular Weight279.31 g/mol
Exact Mass279.07
IUPAC Name3-[1-(3,5-difluorophenyl)ethylamino]propane-1-sulfonic acid
SMILESCC(NCCCS(=O)(=O)O)c1cc(F)cc(F)c1
InChIInChI=1S/C11H15F2NO3S/c1-8(14-3-2-4-18(15,16)17)9-5-10(12)7-11(13)6-9/h5-8,14H,2-4H2,1H3,(H,15,16,17)
InChIKeyIKPHOCMCJBUVMA-UHFFFAOYSA-N
XLogP1.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 51.89
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

2-[(3-Methylphenyl)methylazaniumyl]ethanesulfonate
CID 72200946
2-(benzylamino)-N-cyclohexylethanesulfonamide
CID 45479973
N-benzyl-2-(octylamino)ethanesulfonamide
CID 45479985
N-benzyl-2-(butylamino)ethanesulfonamide
CID 45479989
N-benzyltetrahydrothiophen-3-amine 1,1-dioxide
CID 2896541
2-(benzylamino)-N-octylethanesulfonamide
CID 45479974
N-[(1R)-1-(4-fluorophenyl)but-3-enyl]-N-(2-methylpropyl)ethenesulfonamide
CID 53315613
N-(1-phenylethyl)ethanesulfonamide
CID 2932389
Ethanethiol, 2-benzylamino-, hydrogen sulfate (ester)
CID 70367
Phenethylamine, N-benzyl-alpha-methyl-m-trifluoromethyl-, methanesulfonate
CID 3046411
2-[(3-Fluorobenzyl)amino]ethanesulfonic Acid
CID 66553104
2-[(4-Fluoro-3-Methylbenzyl)amino]ethanesulfonic Acid
CID 66553110

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,5-difluorophenyl)ethylamino]propane-1-sulfonic acid?
The IUPAC name of 3-[1-(3,5-difluorophenyl)ethylamino]propane-1-sulfonic acid (CID 11492852) is 3-[1-(3,5-difluorophenyl)ethylamino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[1-(3,5-difluorophenyl)ethylamino]propane-1-sulfonic acid?
The canonical SMILES for 3-[1-(3,5-difluorophenyl)ethylamino]propane-1-sulfonic acid is CC(NCCCS(=O)(=O)O)c1cc(F)cc(F)c1.
What is the InChIKey of 3-[1-(3,5-difluorophenyl)ethylamino]propane-1-sulfonic acid?
The InChIKey is IKPHOCMCJBUVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NO3S/c1-8(14-3-2-4-18(15,16)17)9-5-10(12)7-11(13)6-9/h5-8,14H,2-4H2,1H3,(H,15,16,17).
What are the key properties of 3-[1-(3,5-difluorophenyl)ethylamino]propane-1-sulfonic acid?
3-[1-(3,5-difluorophenyl)ethylamino]propane-1-sulfonic acid has a molecular weight of 279.31 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,5-difluorophenyl)ethylamino]propane-1-sulfonic acid is sourced from PubChem (CID 11492852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).