N-methyl-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropan-1-amine

C9H14F7NO2S — CID 86696849

IUPACN-methyl-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropan-1-amine
SMILESCNCCCS(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H14F7NO2S/c1-17-4-2-5-20(18,19)6-3-7(10,8(11,12)13)9(14,15)16/h17H,2-6H2,1H3
InChIKeyYQIVNZQPZMDUMG-UHFFFAOYSA-N
MW333.27 g/mol
LogP2.23
Rot. Bonds7

About N-methyl-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropan-1-amine

N-methyl-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropan-1-amine (PubChem CID 86696849) has the molecular formula C9H14F7NO2S and a molecular weight of 333.27 g/mol. Its IUPAC name is N-methyl-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropan-1-amine
PubChem CID86696849
Molecular FormulaC9H14F7NO2S
Molecular Weight333.27 g/mol
Exact Mass333.06
IUPAC NameN-methyl-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropan-1-amine
SMILESCNCCCS(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H14F7NO2S/c1-17-4-2-5-20(18,19)6-3-7(10,8(11,12)13)9(14,15)16/h17H,2-6H2,1H3
InChIKeyYQIVNZQPZMDUMG-UHFFFAOYSA-N
XLogP2.23
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropan-1-amine?
The IUPAC name of N-methyl-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropan-1-amine (CID 86696849) is N-methyl-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropan-1-amine.
What is the SMILES notation for N-methyl-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropan-1-amine?
The canonical SMILES for N-methyl-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropan-1-amine is CNCCCS(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-methyl-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropan-1-amine?
The InChIKey is YQIVNZQPZMDUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F7NO2S/c1-17-4-2-5-20(18,19)6-3-7(10,8(11,12)13)9(14,15)16/h17H,2-6H2,1H3.
What are the key properties of N-methyl-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropan-1-amine?
N-methyl-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropan-1-amine has a molecular weight of 333.27 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropan-1-amine is sourced from PubChem (CID 86696849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).