3-[2-[4-(trifluoromethyl)phenyl]propan-2-ylamino]propane-1-sulfonic acid

C13H18F3NO3S — CID 58691944

IUPAC3-[2-[4-(trifluoromethyl)phenyl]propan-2-ylamino]propane-1-sulfonic acid
SMILESCC(C)(NCCCS(=O)(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO3S/c1-12(2,17-8-3-9-21(18,19)20)10-4-6-11(7-5-10)13(14,15)16/h4-7,17H,3,8-9H2,1-2H3,(H,18,19,20)
InChIKeyXEZSALRAUCEDKD-UHFFFAOYSA-N
MW325.35 g/mol
LogP2.81
Rot. Bonds6

About 3-[2-[4-(trifluoromethyl)phenyl]propan-2-ylamino]propane-1-sulfonic acid

3-[2-[4-(trifluoromethyl)phenyl]propan-2-ylamino]propane-1-sulfonic acid (PubChem CID 58691944) has the molecular formula C13H18F3NO3S and a molecular weight of 325.35 g/mol. Its IUPAC name is 3-[2-[4-(trifluoromethyl)phenyl]propan-2-ylamino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-[4-(trifluoromethyl)phenyl]propan-2-ylamino]propane-1-sulfonic acid
PubChem CID58691944
Molecular FormulaC13H18F3NO3S
Molecular Weight325.35 g/mol
Exact Mass325.10
IUPAC Name3-[2-[4-(trifluoromethyl)phenyl]propan-2-ylamino]propane-1-sulfonic acid
SMILESCC(C)(NCCCS(=O)(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO3S/c1-12(2,17-8-3-9-21(18,19)20)10-4-6-11(7-5-10)13(14,15)16/h4-7,17H,3,8-9H2,1-2H3,(H,18,19,20)
InChIKeyXEZSALRAUCEDKD-UHFFFAOYSA-N
XLogP2.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.81
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

3-[3-(trifluoromethyl)anilino]propane-1-sulfonic acid
CID 134094897
3-[[2-methyl-1-[2-(trifluoromethyl)phenyl]propan-2-yl]amino]propane-1-sulfonic acid
CID 59771647
4-(tert-butylamino)butane-1-sulfonic acid
CID 11264273
3-[2-(3-chlorophenyl)propan-2-ylamino]-N-methylpropane-1-sulfonamide
CID 86782221
3-[(2-cyano-1-phenylpropan-2-yl)amino]propane-1-sulfonic acid
CID 71420659
3-[2-[3-(trifluoromethyl)phenyl]ethylamino]propane-1-sulfonic acid
CID 87844997
3-[[2-methyl-4-(4-methylphenyl)butan-2-yl]amino]propane-1-sulfonic acid
CID 58052916
5-[2-(4-chlorophenyl)propan-2-ylamino]pentan-1-ol
CID 111496341
3-[[1-[[4-(2-aminopropan-2-yl)phenyl]methyl]cyclohexyl]amino]propane-1-sulfonic acid
CID 143275329
2-methyl-N-[5-[[4-(trifluoromethyl)phenyl]methylamino]pentyl]propane-2-sulfonamide
CID 70939243
2-phenyl-N-(2-propan-2-ylsulfonylethyl)propan-2-amine
CID 113251242
3-(4-iodoanilino)propane-1-sulfonic acid
CID 14763212

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(trifluoromethyl)phenyl]propan-2-ylamino]propane-1-sulfonic acid?
The IUPAC name of 3-[2-[4-(trifluoromethyl)phenyl]propan-2-ylamino]propane-1-sulfonic acid (CID 58691944) is 3-[2-[4-(trifluoromethyl)phenyl]propan-2-ylamino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-[4-(trifluoromethyl)phenyl]propan-2-ylamino]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-[4-(trifluoromethyl)phenyl]propan-2-ylamino]propane-1-sulfonic acid is CC(C)(NCCCS(=O)(=O)O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[2-[4-(trifluoromethyl)phenyl]propan-2-ylamino]propane-1-sulfonic acid?
The InChIKey is XEZSALRAUCEDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO3S/c1-12(2,17-8-3-9-21(18,19)20)10-4-6-11(7-5-10)13(14,15)16/h4-7,17H,3,8-9H2,1-2H3,(H,18,19,20).
What are the key properties of 3-[2-[4-(trifluoromethyl)phenyl]propan-2-ylamino]propane-1-sulfonic acid?
3-[2-[4-(trifluoromethyl)phenyl]propan-2-ylamino]propane-1-sulfonic acid has a molecular weight of 325.35 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(trifluoromethyl)phenyl]propan-2-ylamino]propane-1-sulfonic acid is sourced from PubChem (CID 58691944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).