1,1,1-trifluoro-N-pentyl-N-propylmethanesulfonamide

C9H18F3NO2S — CID 175513721

IUPAC1,1,1-trifluoro-N-pentyl-N-propylmethanesulfonamide
SMILESCCCCCN(CCC)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H18F3NO2S/c1-3-5-6-8-13(7-4-2)16(14,15)9(10,11)12/h3-8H2,1-2H3
InChIKeyNOBJAFUCYHMOHH-UHFFFAOYSA-N
MW261.31 g/mol
LogP2.74
Rot. Bonds7

About 1,1,1-trifluoro-N-pentyl-N-propylmethanesulfonamide

1,1,1-trifluoro-N-pentyl-N-propylmethanesulfonamide (PubChem CID 175513721) has the molecular formula C9H18F3NO2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-pentyl-N-propylmethanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-pentyl-N-propylmethanesulfonamide
PubChem CID175513721
Molecular FormulaC9H18F3NO2S
Molecular Weight261.31 g/mol
Exact Mass261.10
IUPAC Name1,1,1-trifluoro-N-pentyl-N-propylmethanesulfonamide
SMILESCCCCCN(CCC)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H18F3NO2S/c1-3-5-6-8-13(7-4-2)16(14,15)9(10,11)12/h3-8H2,1-2H3
InChIKeyNOBJAFUCYHMOHH-UHFFFAOYSA-N
XLogP2.74
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,1,1-trifluoro-N-pentyl-N-propylmethanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-pentyl-N-propylmethanesulfonamide (CID 175513721) is 1,1,1-trifluoro-N-pentyl-N-propylmethanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-pentyl-N-propylmethanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-pentyl-N-propylmethanesulfonamide is CCCCCN(CCC)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-pentyl-N-propylmethanesulfonamide?
The InChIKey is NOBJAFUCYHMOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NO2S/c1-3-5-6-8-13(7-4-2)16(14,15)9(10,11)12/h3-8H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-N-pentyl-N-propylmethanesulfonamide?
1,1,1-trifluoro-N-pentyl-N-propylmethanesulfonamide has a molecular weight of 261.31 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-pentyl-N-propylmethanesulfonamide is sourced from PubChem (CID 175513721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).