2-[methyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]amino]ethanesulfonic acid

C9H15F5N2O4S — CID 23563877

IUPAC2-[methyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]amino]ethanesulfonic acid
SMILESCN(CCCNC(=O)C(F)(F)C(F)(F)F)CCS(=O)(=O)O
InChIInChI=1S/C9H15F5N2O4S/c1-16(5-6-21(18,19)20)4-2-3-15-7(17)8(10,11)9(12,13)14/h2-6H2,1H3,(H,15,17)(H,18,19,20)
InChIKeyGFFVINVRNNMXBV-UHFFFAOYSA-N
MW342.29 g/mol
LogP0.51
Rot. Bonds8

About 2-[methyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]amino]ethanesulfonic acid

2-[methyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]amino]ethanesulfonic acid (PubChem CID 23563877) has the molecular formula C9H15F5N2O4S and a molecular weight of 342.29 g/mol. Its IUPAC name is 2-[methyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[methyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]amino]ethanesulfonic acid
PubChem CID23563877
Molecular FormulaC9H15F5N2O4S
Molecular Weight342.29 g/mol
Exact Mass342.07
IUPAC Name2-[methyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]amino]ethanesulfonic acid
SMILESCN(CCCNC(=O)C(F)(F)C(F)(F)F)CCS(=O)(=O)O
InChIInChI=1S/C9H15F5N2O4S/c1-16(5-6-21(18,19)20)4-2-3-15-7(17)8(10,11)9(12,13)14/h2-6H2,1H3,(H,15,17)(H,18,19,20)
InChIKeyGFFVINVRNNMXBV-UHFFFAOYSA-N
XLogP0.51
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.29
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[methyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]amino]ethanesulfonic acid (CID 23563877) is 2-[methyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[methyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[methyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]amino]ethanesulfonic acid is CN(CCCNC(=O)C(F)(F)C(F)(F)F)CCS(=O)(=O)O.
What is the InChIKey of 2-[methyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]amino]ethanesulfonic acid?
The InChIKey is GFFVINVRNNMXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F5N2O4S/c1-16(5-6-21(18,19)20)4-2-3-15-7(17)8(10,11)9(12,13)14/h2-6H2,1H3,(H,15,17)(H,18,19,20).
What are the key properties of 2-[methyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]amino]ethanesulfonic acid?
2-[methyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]amino]ethanesulfonic acid has a molecular weight of 342.29 g/mol, XLogP of 0.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]amino]ethanesulfonic acid is sourced from PubChem (CID 23563877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).