2,2,2-trifluoroethyl 3-[2-(2-aminoethylamino)ethylamino]propane-1-sulfonate

C9H20F3N3O3S — CID 172503314

IUPAC2,2,2-trifluoroethyl 3-[2-(2-aminoethylamino)ethylamino]propane-1-sulfonate
SMILESNCCNCCNCCCS(=O)(=O)OCC(F)(F)F
InChIInChI=1S/C9H20F3N3O3S/c10-9(11,12)8-18-19(16,17)7-1-3-14-5-6-15-4-2-13/h14-15H,1-8,13H2
InChIKeyMZWMXZSBZXELKT-UHFFFAOYSA-N
MW307.34 g/mol
LogP-0.58
Rot. Bonds11

About 2,2,2-trifluoroethyl 3-[2-(2-aminoethylamino)ethylamino]propane-1-sulfonate

2,2,2-trifluoroethyl 3-[2-(2-aminoethylamino)ethylamino]propane-1-sulfonate (PubChem CID 172503314) has the molecular formula C9H20F3N3O3S and a molecular weight of 307.34 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-[2-(2-aminoethylamino)ethylamino]propane-1-sulfonate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-[2-(2-aminoethylamino)ethylamino]propane-1-sulfonate
PubChem CID172503314
Molecular FormulaC9H20F3N3O3S
Molecular Weight307.34 g/mol
Exact Mass307.12
IUPAC Name2,2,2-trifluoroethyl 3-[2-(2-aminoethylamino)ethylamino]propane-1-sulfonate
SMILESNCCNCCNCCCS(=O)(=O)OCC(F)(F)F
InChIInChI=1S/C9H20F3N3O3S/c10-9(11,12)8-18-19(16,17)7-1-3-14-5-6-15-4-2-13/h14-15H,1-8,13H2
InChIKeyMZWMXZSBZXELKT-UHFFFAOYSA-N
XLogP-0.58
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoroethyl 3-bromopropane-1-sulfonate
CID 167044994
3-[2-[2-[3-(3-sulfopropoxysulfonyl)propylamino]ethylamino]ethylamino]propane-1-sulfonic acid
CID 172808172
2,2,2-trifluoroethyl propane-1-sulfonate
CID 174232866
N'-(4,4,4-trifluorobutyl)ethane-1,2-diamine
CID 115513664
3-(2-aminoethylamino)propane-1-sulfonic acid;azane
CID 175205538
(4-amino-2,2-dimethylbutyl) 3-acetamidopropane-1-sulfonate;hydrochloride
CID 25216533
N'-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]ethane-1,2-diamine;N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;N'-(2-aminoethyl)ethane-1,2-diamine
CID 159410169
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
CID 5565
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;N'-[2-(3-aminopropylamino)ethyl]propane-1,3-diamine
CID 23206687
N'-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]ethane-1,2-diamine;pentahydrochloride
CID 10150970
N'-(2-aminoethyl)ethane-1,2-diamine;copper;sulfuric acid
CID 175486364
2-(5,5,5-trifluoropentylamino)ethanesulfonamide
CID 114385128

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-[2-(2-aminoethylamino)ethylamino]propane-1-sulfonate?
The IUPAC name of 2,2,2-trifluoroethyl 3-[2-(2-aminoethylamino)ethylamino]propane-1-sulfonate (CID 172503314) is 2,2,2-trifluoroethyl 3-[2-(2-aminoethylamino)ethylamino]propane-1-sulfonate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-[2-(2-aminoethylamino)ethylamino]propane-1-sulfonate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-[2-(2-aminoethylamino)ethylamino]propane-1-sulfonate is NCCNCCNCCCS(=O)(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 3-[2-(2-aminoethylamino)ethylamino]propane-1-sulfonate?
The InChIKey is MZWMXZSBZXELKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20F3N3O3S/c10-9(11,12)8-18-19(16,17)7-1-3-14-5-6-15-4-2-13/h14-15H,1-8,13H2.
What are the key properties of 2,2,2-trifluoroethyl 3-[2-(2-aminoethylamino)ethylamino]propane-1-sulfonate?
2,2,2-trifluoroethyl 3-[2-(2-aminoethylamino)ethylamino]propane-1-sulfonate has a molecular weight of 307.34 g/mol, XLogP of -0.58, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3-[2-(2-aminoethylamino)ethylamino]propane-1-sulfonate is sourced from PubChem (CID 172503314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).