3-[[2-methyl-1-[2-(trifluoromethyl)phenyl]propan-2-yl]amino]propane-1-sulfonic acid

C14H20F3NO3S — CID 59771647

IUPAC3-[[2-methyl-1-[2-(trifluoromethyl)phenyl]propan-2-yl]amino]propane-1-sulfonic acid
SMILESCC(C)(Cc1ccccc1C(F)(F)F)NCCCS(=O)(=O)O
InChIInChI=1S/C14H20F3NO3S/c1-13(2,18-8-5-9-22(19,20)21)10-11-6-3-4-7-12(11)14(15,16)17/h3-4,6-7,18H,5,8-10H2,1-2H3,(H,19,20,21)
InChIKeyPDPKOWVIDPAEKD-UHFFFAOYSA-N
MW339.38 g/mol
LogP2.89
Rot. Bonds7

About 3-[[2-methyl-1-[2-(trifluoromethyl)phenyl]propan-2-yl]amino]propane-1-sulfonic acid

3-[[2-methyl-1-[2-(trifluoromethyl)phenyl]propan-2-yl]amino]propane-1-sulfonic acid (PubChem CID 59771647) has the molecular formula C14H20F3NO3S and a molecular weight of 339.38 g/mol. Its IUPAC name is 3-[[2-methyl-1-[2-(trifluoromethyl)phenyl]propan-2-yl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[2-methyl-1-[2-(trifluoromethyl)phenyl]propan-2-yl]amino]propane-1-sulfonic acid
PubChem CID59771647
Molecular FormulaC14H20F3NO3S
Molecular Weight339.38 g/mol
Exact Mass339.11
IUPAC Name3-[[2-methyl-1-[2-(trifluoromethyl)phenyl]propan-2-yl]amino]propane-1-sulfonic acid
SMILESCC(C)(Cc1ccccc1C(F)(F)F)NCCCS(=O)(=O)O
InChIInChI=1S/C14H20F3NO3S/c1-13(2,18-8-5-9-22(19,20)21)10-11-6-3-4-7-12(11)14(15,16)17/h3-4,6-7,18H,5,8-10H2,1-2H3,(H,19,20,21)
InChIKeyPDPKOWVIDPAEKD-UHFFFAOYSA-N
XLogP2.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 52.89
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

5,5-dimethyl-6-[2-(trifluoromethyl)phenyl]hexane-1-sulfonic acid
CID 58052812
3-[2-[4-(trifluoromethyl)phenyl]propan-2-ylamino]propane-1-sulfonic acid
CID 58691944
[2-(trifluoromethyl)phenyl]methanesulfonic acid
CID 86065127
3-[[2-methyl-1-(4-propoxyphenyl)propan-2-yl]amino]propane-1-sulfonic acid
CID 11976815
3-[(2-cyano-1-phenylpropan-2-yl)amino]propane-1-sulfonic acid
CID 71420659
3-[[2-methyl-4-(4-methylphenyl)butan-2-yl]amino]propane-1-sulfonic acid
CID 58052916
2-methyl-1-[2-(trifluoromethyl)phenyl]propan-2-amine
CID 86277095
3-[(5-hydroxy-2-methylpentan-2-yl)amino]propane-1-sulfonic acid
CID 11976636
3-[3-(trifluoromethyl)anilino]propane-1-sulfonic acid
CID 134094897
6-(2-fluorophenyl)-5,5-dimethylhexane-1-sulfonic acid
CID 58052753
3-(2-methyltridecan-2-ylamino)propane-1-sulfonic acid
CID 18699565
6-[[2-(trifluoromethyl)phenyl]methylamino]hexan-1-ol
CID 22006356

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-1-[2-(trifluoromethyl)phenyl]propan-2-yl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[2-methyl-1-[2-(trifluoromethyl)phenyl]propan-2-yl]amino]propane-1-sulfonic acid (CID 59771647) is 3-[[2-methyl-1-[2-(trifluoromethyl)phenyl]propan-2-yl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[2-methyl-1-[2-(trifluoromethyl)phenyl]propan-2-yl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[2-methyl-1-[2-(trifluoromethyl)phenyl]propan-2-yl]amino]propane-1-sulfonic acid is CC(C)(Cc1ccccc1C(F)(F)F)NCCCS(=O)(=O)O.
What is the InChIKey of 3-[[2-methyl-1-[2-(trifluoromethyl)phenyl]propan-2-yl]amino]propane-1-sulfonic acid?
The InChIKey is PDPKOWVIDPAEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO3S/c1-13(2,18-8-5-9-22(19,20)21)10-11-6-3-4-7-12(11)14(15,16)17/h3-4,6-7,18H,5,8-10H2,1-2H3,(H,19,20,21).
What are the key properties of 3-[[2-methyl-1-[2-(trifluoromethyl)phenyl]propan-2-yl]amino]propane-1-sulfonic acid?
3-[[2-methyl-1-[2-(trifluoromethyl)phenyl]propan-2-yl]amino]propane-1-sulfonic acid has a molecular weight of 339.38 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methyl-1-[2-(trifluoromethyl)phenyl]propan-2-yl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 59771647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).