1,1-difluoro-3-[2-(4-fluorophenyl)propan-2-ylamino]propane-1-sulfinic acid

C12H16F3NO2S — CID 58691920

IUPAC1,1-difluoro-3-[2-(4-fluorophenyl)propan-2-ylamino]propane-1-sulfinic acid
SMILESCC(C)(NCCC(F)(F)S(=O)O)c1ccc(F)cc1
InChIInChI=1S/C12H16F3NO2S/c1-11(2,9-3-5-10(13)6-4-9)16-8-7-12(14,15)19(17)18/h3-6,16H,7-8H2,1-2H3,(H,17,18)
InChIKeyJKLHQWPJPDFGDF-UHFFFAOYSA-N
MW295.33 g/mol
LogP2.86
Rot. Bonds6

About 1,1-difluoro-3-[2-(4-fluorophenyl)propan-2-ylamino]propane-1-sulfinic acid

1,1-difluoro-3-[2-(4-fluorophenyl)propan-2-ylamino]propane-1-sulfinic acid (PubChem CID 58691920) has the molecular formula C12H16F3NO2S and a molecular weight of 295.33 g/mol. Its IUPAC name is 1,1-difluoro-3-[2-(4-fluorophenyl)propan-2-ylamino]propane-1-sulfinic acid.

Molecular Properties

Compound Name1,1-difluoro-3-[2-(4-fluorophenyl)propan-2-ylamino]propane-1-sulfinic acid
PubChem CID58691920
Molecular FormulaC12H16F3NO2S
Molecular Weight295.33 g/mol
Exact Mass295.09
IUPAC Name1,1-difluoro-3-[2-(4-fluorophenyl)propan-2-ylamino]propane-1-sulfinic acid
SMILESCC(C)(NCCC(F)(F)S(=O)O)c1ccc(F)cc1
InChIInChI=1S/C12H16F3NO2S/c1-11(2,9-3-5-10(13)6-4-9)16-8-7-12(14,15)19(17)18/h3-6,16H,7-8H2,1-2H3,(H,17,18)
InChIKeyJKLHQWPJPDFGDF-UHFFFAOYSA-N
XLogP2.86
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-[(3-Methylbenzyl)amino]ethanesulfonic Acid
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1-(3-fluorophenyl)-N-(3-methylsulfonylpropyl)cyclopropan-1-amine
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(1R)-1-phenyl-N-[2-(trifluoromethylsulfinyl)ethyl]ethanamine
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N-[3-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propyl]methanesulfonamide
CID 53616953
n-(4-Fluorobenzyl)-2-methyl-2-(methylsulfonyl)propan-1-amine
CID 71683278
2-tert-butylsulfinyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 72133384
1-ethylsulfonyl-N-[1-(3-fluorophenyl)ethyl]propan-2-amine
CID 84596035
N-[1-(2,6-difluorophenyl)ethyl]-1-ethylsulfonylpropan-2-amine
CID 86781990
3-[1-(3,5-Difluorophenyl)ethylamino]propane-1-sulfonic acid
CID 11492852

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-3-[2-(4-fluorophenyl)propan-2-ylamino]propane-1-sulfinic acid?
The IUPAC name of 1,1-difluoro-3-[2-(4-fluorophenyl)propan-2-ylamino]propane-1-sulfinic acid (CID 58691920) is 1,1-difluoro-3-[2-(4-fluorophenyl)propan-2-ylamino]propane-1-sulfinic acid.
What is the SMILES notation for 1,1-difluoro-3-[2-(4-fluorophenyl)propan-2-ylamino]propane-1-sulfinic acid?
The canonical SMILES for 1,1-difluoro-3-[2-(4-fluorophenyl)propan-2-ylamino]propane-1-sulfinic acid is CC(C)(NCCC(F)(F)S(=O)O)c1ccc(F)cc1.
What is the InChIKey of 1,1-difluoro-3-[2-(4-fluorophenyl)propan-2-ylamino]propane-1-sulfinic acid?
The InChIKey is JKLHQWPJPDFGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO2S/c1-11(2,9-3-5-10(13)6-4-9)16-8-7-12(14,15)19(17)18/h3-6,16H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 1,1-difluoro-3-[2-(4-fluorophenyl)propan-2-ylamino]propane-1-sulfinic acid?
1,1-difluoro-3-[2-(4-fluorophenyl)propan-2-ylamino]propane-1-sulfinic acid has a molecular weight of 295.33 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3-[2-(4-fluorophenyl)propan-2-ylamino]propane-1-sulfinic acid is sourced from PubChem (CID 58691920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).