5,5-dimethyl-N-(trifluoromethylperoxysulfanyl)hexan-1-amine

C9H18F3NO2S — CID 59829133

IUPAC5,5-dimethyl-N-(trifluoromethylperoxysulfanyl)hexan-1-amine
SMILESCC(C)(C)CCCCNSOOC(F)(F)F
InChIInChI=1S/C9H18F3NO2S/c1-8(2,3)6-4-5-7-13-16-15-14-9(10,11)12/h13H,4-7H2,1-3H3
InChIKeyDFFMFTMNRWQZSH-UHFFFAOYSA-N
MW261.31 g/mol
LogP3.82
Rot. Bonds7

About 5,5-dimethyl-N-(trifluoromethylperoxysulfanyl)hexan-1-amine

5,5-dimethyl-N-(trifluoromethylperoxysulfanyl)hexan-1-amine (PubChem CID 59829133) has the molecular formula C9H18F3NO2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 5,5-dimethyl-N-(trifluoromethylperoxysulfanyl)hexan-1-amine.

Molecular Properties

Compound Name5,5-dimethyl-N-(trifluoromethylperoxysulfanyl)hexan-1-amine
PubChem CID59829133
Molecular FormulaC9H18F3NO2S
Molecular Weight261.31 g/mol
Exact Mass261.10
IUPAC Name5,5-dimethyl-N-(trifluoromethylperoxysulfanyl)hexan-1-amine
SMILESCC(C)(C)CCCCNSOOC(F)(F)F
InChIInChI=1S/C9H18F3NO2S/c1-8(2,3)6-4-5-7-13-16-15-14-9(10,11)12/h13H,4-7H2,1-3H3
InChIKeyDFFMFTMNRWQZSH-UHFFFAOYSA-N
XLogP3.82
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-N-(trifluoromethylperoxysulfanyl)hexan-1-amine?
The IUPAC name of 5,5-dimethyl-N-(trifluoromethylperoxysulfanyl)hexan-1-amine (CID 59829133) is 5,5-dimethyl-N-(trifluoromethylperoxysulfanyl)hexan-1-amine.
What is the SMILES notation for 5,5-dimethyl-N-(trifluoromethylperoxysulfanyl)hexan-1-amine?
The canonical SMILES for 5,5-dimethyl-N-(trifluoromethylperoxysulfanyl)hexan-1-amine is CC(C)(C)CCCCNSOOC(F)(F)F.
What is the InChIKey of 5,5-dimethyl-N-(trifluoromethylperoxysulfanyl)hexan-1-amine?
The InChIKey is DFFMFTMNRWQZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NO2S/c1-8(2,3)6-4-5-7-13-16-15-14-9(10,11)12/h13H,4-7H2,1-3H3.
What are the key properties of 5,5-dimethyl-N-(trifluoromethylperoxysulfanyl)hexan-1-amine?
5,5-dimethyl-N-(trifluoromethylperoxysulfanyl)hexan-1-amine has a molecular weight of 261.31 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-N-(trifluoromethylperoxysulfanyl)hexan-1-amine is sourced from PubChem (CID 59829133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).