3-[(4-fluoro-3-methylphenyl)methylamino]propane-1-sulfonic acid

C11H16FNO3S — CID 58691913

IUPAC3-[(4-fluoro-3-methylphenyl)methylamino]propane-1-sulfonic acid
SMILESCc1cc(CNCCCS(=O)(=O)O)ccc1F
InChIInChI=1S/C11H16FNO3S/c1-9-7-10(3-4-11(9)12)8-13-5-2-6-17(14,15)16/h3-4,7,13H,2,5-6,8H2,1H3,(H,14,15,16)
InChIKeyICOSZXLZHNNBMZ-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.50
Rot. Bonds6

About 3-[(4-fluoro-3-methylphenyl)methylamino]propane-1-sulfonic acid

3-[(4-fluoro-3-methylphenyl)methylamino]propane-1-sulfonic acid (PubChem CID 58691913) has the molecular formula C11H16FNO3S and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-[(4-fluoro-3-methylphenyl)methylamino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(4-fluoro-3-methylphenyl)methylamino]propane-1-sulfonic acid
PubChem CID58691913
Molecular FormulaC11H16FNO3S
Molecular Weight261.32 g/mol
Exact Mass261.08
IUPAC Name3-[(4-fluoro-3-methylphenyl)methylamino]propane-1-sulfonic acid
SMILESCc1cc(CNCCCS(=O)(=O)O)ccc1F
InChIInChI=1S/C11H16FNO3S/c1-9-7-10(3-4-11(9)12)8-13-5-2-6-17(14,15)16/h3-4,7,13H,2,5-6,8H2,1H3,(H,14,15,16)
InChIKeyICOSZXLZHNNBMZ-UHFFFAOYSA-N
XLogP1.50
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 ≤ 51.50
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

5-[(4-fluoro-3-methylphenyl)methylamino]pentan-2-one
CID 115236437
3-[(4-fluorophenyl)methylamino]propane-1-sulfonic acid
CID 11673206
3-[(4-methylphenyl)methylamino]propane-1-sulfonic acid
CID 11976877
3-[(4-chlorophenyl)methylamino]propane-1-sulfonic acid
CID 83329287
4-[(4-chlorophenyl)methylamino]butane-1-sulfonic acid
CID 134087004
N-[(4-fluoro-3-methylphenyl)methyl]-5-methoxypentan-1-amine
CID 113232261
N-[(4-fluoro-3-methylphenyl)methyl]-3-phenylpropan-1-amine
CID 60705049
5-[(4-fluoro-3-methylphenyl)methylamino]-2-methylpentan-1-ol
CID 113340247
N-[(3,4-difluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54906046
N',N'-diethyl-N-[(4-fluoro-3-methylphenyl)methyl]propane-1,3-diamine
CID 55040345
3-cyclopropyl-N-[(4-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 115639477
N-[(3,4-difluorophenyl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine
CID 55024563

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-3-methylphenyl)methylamino]propane-1-sulfonic acid?
The IUPAC name of 3-[(4-fluoro-3-methylphenyl)methylamino]propane-1-sulfonic acid (CID 58691913) is 3-[(4-fluoro-3-methylphenyl)methylamino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[(4-fluoro-3-methylphenyl)methylamino]propane-1-sulfonic acid?
The canonical SMILES for 3-[(4-fluoro-3-methylphenyl)methylamino]propane-1-sulfonic acid is Cc1cc(CNCCCS(=O)(=O)O)ccc1F.
What is the InChIKey of 3-[(4-fluoro-3-methylphenyl)methylamino]propane-1-sulfonic acid?
The InChIKey is ICOSZXLZHNNBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNO3S/c1-9-7-10(3-4-11(9)12)8-13-5-2-6-17(14,15)16/h3-4,7,13H,2,5-6,8H2,1H3,(H,14,15,16).
What are the key properties of 3-[(4-fluoro-3-methylphenyl)methylamino]propane-1-sulfonic acid?
3-[(4-fluoro-3-methylphenyl)methylamino]propane-1-sulfonic acid has a molecular weight of 261.32 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-3-methylphenyl)methylamino]propane-1-sulfonic acid is sourced from PubChem (CID 58691913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).