N,N-dimethyl-3-[[3-methyl-5-(trifluoromethyl)phenyl]methylsulfonylamino]propan-1-amine oxide

C14H21F3N2O3S — CID 87159394

IUPACN,N-dimethyl-3-[[3-methyl-5-(trifluoromethyl)phenyl]methylsulfonylamino]propan-1-amine oxide
SMILESCc1cc(CS(=O)(=O)NCCC[N+](C)(C)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C14H21F3N2O3S/c1-11-7-12(9-13(8-11)14(15,16)17)10-23(21,22)18-5-4-6-19(2,3)20/h7-9,18H,4-6,10H2,1-3H3
InChIKeyUFLGHYPCJAAGCR-UHFFFAOYSA-N
MW354.39 g/mol
LogP2.40
Rot. Bonds7

About N,N-dimethyl-3-[[3-methyl-5-(trifluoromethyl)phenyl]methylsulfonylamino]propan-1-amine oxide

N,N-dimethyl-3-[[3-methyl-5-(trifluoromethyl)phenyl]methylsulfonylamino]propan-1-amine oxide (PubChem CID 87159394) has the molecular formula C14H21F3N2O3S and a molecular weight of 354.39 g/mol. Its IUPAC name is N,N-dimethyl-3-[[3-methyl-5-(trifluoromethyl)phenyl]methylsulfonylamino]propan-1-amine oxide.

Molecular Properties

Compound NameN,N-dimethyl-3-[[3-methyl-5-(trifluoromethyl)phenyl]methylsulfonylamino]propan-1-amine oxide
PubChem CID87159394
Molecular FormulaC14H21F3N2O3S
Molecular Weight354.39 g/mol
Exact Mass354.12
IUPAC NameN,N-dimethyl-3-[[3-methyl-5-(trifluoromethyl)phenyl]methylsulfonylamino]propan-1-amine oxide
SMILESCc1cc(CS(=O)(=O)NCCC[N+](C)(C)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C14H21F3N2O3S/c1-11-7-12(9-13(8-11)14(15,16)17)10-23(21,22)18-5-4-6-19(2,3)20/h7-9,18H,4-6,10H2,1-3H3
InChIKeyUFLGHYPCJAAGCR-UHFFFAOYSA-N
XLogP2.40
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.40
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[3-methyl-5-(trifluoromethyl)phenyl]methylsulfonylamino]propan-1-amine oxide?
The IUPAC name of N,N-dimethyl-3-[[3-methyl-5-(trifluoromethyl)phenyl]methylsulfonylamino]propan-1-amine oxide (CID 87159394) is N,N-dimethyl-3-[[3-methyl-5-(trifluoromethyl)phenyl]methylsulfonylamino]propan-1-amine oxide.
What is the SMILES notation for N,N-dimethyl-3-[[3-methyl-5-(trifluoromethyl)phenyl]methylsulfonylamino]propan-1-amine oxide?
The canonical SMILES for N,N-dimethyl-3-[[3-methyl-5-(trifluoromethyl)phenyl]methylsulfonylamino]propan-1-amine oxide is Cc1cc(CS(=O)(=O)NCCC[N+](C)(C)[O-])cc(C(F)(F)F)c1.
What is the InChIKey of N,N-dimethyl-3-[[3-methyl-5-(trifluoromethyl)phenyl]methylsulfonylamino]propan-1-amine oxide?
The InChIKey is UFLGHYPCJAAGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2O3S/c1-11-7-12(9-13(8-11)14(15,16)17)10-23(21,22)18-5-4-6-19(2,3)20/h7-9,18H,4-6,10H2,1-3H3.
What are the key properties of N,N-dimethyl-3-[[3-methyl-5-(trifluoromethyl)phenyl]methylsulfonylamino]propan-1-amine oxide?
N,N-dimethyl-3-[[3-methyl-5-(trifluoromethyl)phenyl]methylsulfonylamino]propan-1-amine oxide has a molecular weight of 354.39 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[3-methyl-5-(trifluoromethyl)phenyl]methylsulfonylamino]propan-1-amine oxide is sourced from PubChem (CID 87159394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).