N-propyl-3-(3,3,3-trifluoropropylsulfonyl)propan-1-amine

C9H18F3NO2S — CID 88547157

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

About N-propyl-3-(3,3,3-trifluoropropylsulfonyl)propan-1-amine

N-propyl-3-(3,3,3-trifluoropropylsulfonyl)propan-1-amine (PubChem CID 88547157) has the molecular formula C9H18F3NO2S and a molecular weight of 261.31 g/mol. Its IUPAC name is N-propyl-3-(3,3,3-trifluoropropylsulfonyl)propan-1-amine.

Molecular Properties

Compound NameN-propyl-3-(3,3,3-trifluoropropylsulfonyl)propan-1-amine
PubChem CID88547157
Molecular FormulaC9H18F3NO2S
Molecular Weight261.31 g/mol
Exact Mass261.10
IUPAC NameN-propyl-3-(3,3,3-trifluoropropylsulfonyl)propan-1-amine
SMILESCCCNCCCS(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C9H18F3NO2S/c1-2-5-13-6-3-7-16(14,15)8-4-9(10,11)12/h13H,2-8H2,1H3
InChIKeyDGXAHLJFXHFCRJ-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-propyl-3-(3,3,3-trifluoropropylsulfonyl)propan-1-amine?
The IUPAC name of N-propyl-3-(3,3,3-trifluoropropylsulfonyl)propan-1-amine (CID 88547157) is N-propyl-3-(3,3,3-trifluoropropylsulfonyl)propan-1-amine.
What is the SMILES notation for N-propyl-3-(3,3,3-trifluoropropylsulfonyl)propan-1-amine?
The canonical SMILES for N-propyl-3-(3,3,3-trifluoropropylsulfonyl)propan-1-amine is CCCNCCCS(=O)(=O)CCC(F)(F)F.
What is the InChIKey of N-propyl-3-(3,3,3-trifluoropropylsulfonyl)propan-1-amine?
The InChIKey is DGXAHLJFXHFCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NO2S/c1-2-5-13-6-3-7-16(14,15)8-4-9(10,11)12/h13H,2-8H2,1H3.
What are the key properties of N-propyl-3-(3,3,3-trifluoropropylsulfonyl)propan-1-amine?
N-propyl-3-(3,3,3-trifluoropropylsulfonyl)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-propyl-3-(3,3,3-trifluoropropylsulfonyl)propan-1-amine is sourced from PubChem (CID 88547157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).