4-[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]butane-2-sulfonate

C11H21F3N2O4S — CID 140799766

IUPAC4-[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]butane-2-sulfonate
SMILESCC(CC[N+](C)(C)CCCNC(=O)C(F)(F)F)S(=O)(=O)[O-]
InChIInChI=1S/C11H21F3N2O4S/c1-9(21(18,19)20)5-8-16(2,3)7-4-6-15-10(17)11(12,13)14/h9H,4-8H2,1-3H3,(H-,15,17,18,19,20)
InChIKeyMOPXYOJZYJNDMI-UHFFFAOYSA-N
MW334.36 g/mol
LogP0.46
Rot. Bonds8

About 4-[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]butane-2-sulfonate

4-[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]butane-2-sulfonate (PubChem CID 140799766) has the molecular formula C11H21F3N2O4S and a molecular weight of 334.36 g/mol. Its IUPAC name is 4-[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]butane-2-sulfonate.

Molecular Properties

Compound Name4-[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]butane-2-sulfonate
PubChem CID140799766
Molecular FormulaC11H21F3N2O4S
Molecular Weight334.36 g/mol
Exact Mass334.12
IUPAC Name4-[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]butane-2-sulfonate
SMILESCC(CC[N+](C)(C)CCCNC(=O)C(F)(F)F)S(=O)(=O)[O-]
InChIInChI=1S/C11H21F3N2O4S/c1-9(21(18,19)20)5-8-16(2,3)7-4-6-15-10(17)11(12,13)14/h9H,4-8H2,1-3H3,(H-,15,17,18,19,20)
InChIKeyMOPXYOJZYJNDMI-UHFFFAOYSA-N
XLogP0.46
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-N-(7-methyloctyl)acetamide
CID 62491646
2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]ethanesulfonate
CID 118856655
3-[3-[[(4S)-4-amino-4-carboxybutanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate
CID 177425322
2,2,2-trifluoro-N-(5-methylheptyl)acetamide
CID 143979183
3-[3-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate
CID 123269102
2,2,2-trifluoro-N-[3-(methanesulfonamido)propyl]acetamide
CID 103637532
8-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]octane-1-sulfonate
CID 122622583
methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium
CID 10210325
ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium;trifluoromethanesulfonate
CID 141480561
2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 80538397
N-dodecyl-2-(18F)fluoro-2,2-difluoroacetamide
CID 177484696
2,2,2-trifluoro-N-icosylacetamide
CID 91692791

Frequently Asked Questions

What is the IUPAC name of 4-[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]butane-2-sulfonate?
The IUPAC name of 4-[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]butane-2-sulfonate (CID 140799766) is 4-[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]butane-2-sulfonate.
What is the SMILES notation for 4-[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]butane-2-sulfonate?
The canonical SMILES for 4-[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]butane-2-sulfonate is CC(CC[N+](C)(C)CCCNC(=O)C(F)(F)F)S(=O)(=O)[O-].
What is the InChIKey of 4-[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]butane-2-sulfonate?
The InChIKey is MOPXYOJZYJNDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N2O4S/c1-9(21(18,19)20)5-8-16(2,3)7-4-6-15-10(17)11(12,13)14/h9H,4-8H2,1-3H3,(H-,15,17,18,19,20).
What are the key properties of 4-[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]butane-2-sulfonate?
4-[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]butane-2-sulfonate has a molecular weight of 334.36 g/mol, XLogP of 0.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]butane-2-sulfonate is sourced from PubChem (CID 140799766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).