3-[1-[6-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethylamino]propane-1-sulfonic acid

C13H20F3NO3S — CID 162604032

IUPAC3-[1-[6-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethylamino]propane-1-sulfonic acid
SMILESCC1CC=CC(C(F)(F)F)=C1C(C)NCCCS(=O)(=O)O
InChIInChI=1S/C13H20F3NO3S/c1-9-5-3-6-11(13(14,15)16)12(9)10(2)17-7-4-8-21(18,19)20/h3,6,9-10,17H,4-5,7-8H2,1-2H3,(H,18,19,20)
InChIKeyLCMNMLVILYVSHB-UHFFFAOYSA-N
MW327.37 g/mol
LogP2.70
Rot. Bonds6

About 3-[1-[6-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethylamino]propane-1-sulfonic acid

3-[1-[6-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethylamino]propane-1-sulfonic acid (PubChem CID 162604032) has the molecular formula C13H20F3NO3S and a molecular weight of 327.37 g/mol. Its IUPAC name is 3-[1-[6-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethylamino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[1-[6-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethylamino]propane-1-sulfonic acid
PubChem CID162604032
Molecular FormulaC13H20F3NO3S
Molecular Weight327.37 g/mol
Exact Mass327.11
IUPAC Name3-[1-[6-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethylamino]propane-1-sulfonic acid
SMILESCC1CC=CC(C(F)(F)F)=C1C(C)NCCCS(=O)(=O)O
InChIInChI=1S/C13H20F3NO3S/c1-9-5-3-6-11(13(14,15)16)12(9)10(2)17-7-4-8-21(18,19)20/h3,6,9-10,17H,4-5,7-8H2,1-2H3,(H,18,19,20)
InChIKeyLCMNMLVILYVSHB-UHFFFAOYSA-N
XLogP2.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 52.70
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'}

Analyze 3-[1-[6-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethylamino]propane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethylamino]propane-1-sulfonic acid?
The IUPAC name of 3-[1-[6-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethylamino]propane-1-sulfonic acid (CID 162604032) is 3-[1-[6-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethylamino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[1-[6-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethylamino]propane-1-sulfonic acid?
The canonical SMILES for 3-[1-[6-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethylamino]propane-1-sulfonic acid is CC1CC=CC(C(F)(F)F)=C1C(C)NCCCS(=O)(=O)O.
What is the InChIKey of 3-[1-[6-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethylamino]propane-1-sulfonic acid?
The InChIKey is LCMNMLVILYVSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO3S/c1-9-5-3-6-11(13(14,15)16)12(9)10(2)17-7-4-8-21(18,19)20/h3,6,9-10,17H,4-5,7-8H2,1-2H3,(H,18,19,20).
What are the key properties of 3-[1-[6-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethylamino]propane-1-sulfonic acid?
3-[1-[6-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethylamino]propane-1-sulfonic acid has a molecular weight of 327.37 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[6-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethylamino]propane-1-sulfonic acid is sourced from PubChem (CID 162604032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).