N-methyl-3-(5,5,5-trifluoropentylsulfonyl)propan-1-amine

C9H18F3NO2S — CID 86696833

IUPACN-methyl-3-(5,5,5-trifluoropentylsulfonyl)propan-1-amine
SMILESCNCCCS(=O)(=O)CCCCC(F)(F)F
InChIInChI=1S/C9H18F3NO2S/c1-13-6-4-8-16(14,15)7-3-2-5-9(10,11)12/h13H,2-8H2,1H3
InChIKeyRHBXRQYTSJYAQY-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.74
Rot. Bonds8

About N-methyl-3-(5,5,5-trifluoropentylsulfonyl)propan-1-amine

N-methyl-3-(5,5,5-trifluoropentylsulfonyl)propan-1-amine (PubChem CID 86696833) has the molecular formula C9H18F3NO2S and a molecular weight of 261.31 g/mol. Its IUPAC name is N-methyl-3-(5,5,5-trifluoropentylsulfonyl)propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-(5,5,5-trifluoropentylsulfonyl)propan-1-amine
PubChem CID86696833
Molecular FormulaC9H18F3NO2S
Molecular Weight261.31 g/mol
Exact Mass261.10
IUPAC NameN-methyl-3-(5,5,5-trifluoropentylsulfonyl)propan-1-amine
SMILESCNCCCS(=O)(=O)CCCCC(F)(F)F
InChIInChI=1S/C9H18F3NO2S/c1-13-6-4-8-16(14,15)7-3-2-5-9(10,11)12/h13H,2-8H2,1H3
InChIKeyRHBXRQYTSJYAQY-UHFFFAOYSA-N
XLogP1.74
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.74
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-(5,5,5-trifluoropentylsulfonyl)propan-1-amine?
The IUPAC name of N-methyl-3-(5,5,5-trifluoropentylsulfonyl)propan-1-amine (CID 86696833) is N-methyl-3-(5,5,5-trifluoropentylsulfonyl)propan-1-amine.
What is the SMILES notation for N-methyl-3-(5,5,5-trifluoropentylsulfonyl)propan-1-amine?
The canonical SMILES for N-methyl-3-(5,5,5-trifluoropentylsulfonyl)propan-1-amine is CNCCCS(=O)(=O)CCCCC(F)(F)F.
What is the InChIKey of N-methyl-3-(5,5,5-trifluoropentylsulfonyl)propan-1-amine?
The InChIKey is RHBXRQYTSJYAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NO2S/c1-13-6-4-8-16(14,15)7-3-2-5-9(10,11)12/h13H,2-8H2,1H3.
What are the key properties of N-methyl-3-(5,5,5-trifluoropentylsulfonyl)propan-1-amine?
N-methyl-3-(5,5,5-trifluoropentylsulfonyl)propan-1-amine has a molecular weight of 261.31 g/mol, XLogP of 1.74, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(5,5,5-trifluoropentylsulfonyl)propan-1-amine is sourced from PubChem (CID 86696833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).