N,N-dimethyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propan-1-amine oxide

C9H13F9N2O3S — CID 138395010

IUPACN,N-dimethyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propan-1-amine oxide
SMILESC[N+](C)([O-])CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H13F9N2O3S/c1-20(2,21)5-3-4-19-24(22,23)9(17,18)7(12,13)6(10,11)8(14,15)16/h19H,3-5H2,1-2H3
InChIKeyHQIKMYJOLJOSOX-UHFFFAOYSA-N
MW400.26 g/mol
LogP2.30
Rot. Bonds8

About N,N-dimethyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propan-1-amine oxide

N,N-dimethyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propan-1-amine oxide (PubChem CID 138395010) has the molecular formula C9H13F9N2O3S and a molecular weight of 400.26 g/mol. Its IUPAC name is N,N-dimethyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propan-1-amine oxide.

Molecular Properties

Compound NameN,N-dimethyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propan-1-amine oxide
PubChem CID138395010
Molecular FormulaC9H13F9N2O3S
Molecular Weight400.26 g/mol
Exact Mass400.05
IUPAC NameN,N-dimethyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propan-1-amine oxide
SMILESC[N+](C)([O-])CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H13F9N2O3S/c1-20(2,21)5-3-4-19-24(22,23)9(17,18)7(12,13)6(10,11)8(14,15)16/h19H,3-5H2,1-2H3
InChIKeyHQIKMYJOLJOSOX-UHFFFAOYSA-N
XLogP2.30
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propan-1-amine oxide?
The IUPAC name of N,N-dimethyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propan-1-amine oxide (CID 138395010) is N,N-dimethyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propan-1-amine oxide.
What is the SMILES notation for N,N-dimethyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propan-1-amine oxide?
The canonical SMILES for N,N-dimethyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propan-1-amine oxide is C[N+](C)([O-])CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propan-1-amine oxide?
The InChIKey is HQIKMYJOLJOSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F9N2O3S/c1-20(2,21)5-3-4-19-24(22,23)9(17,18)7(12,13)6(10,11)8(14,15)16/h19H,3-5H2,1-2H3.
What are the key properties of N,N-dimethyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propan-1-amine oxide?
N,N-dimethyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propan-1-amine oxide has a molecular weight of 400.26 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propan-1-amine oxide is sourced from PubChem (CID 138395010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).