N-butyl-3-chloro-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide

C9H17ClF3NO2S — CID 54877348

IUPACN-butyl-3-chloro-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
SMILESCCCCN(CC(F)(F)F)S(=O)(=O)CCCCl
InChIInChI=1S/C9H17ClF3NO2S/c1-2-3-6-14(8-9(11,12)13)17(15,16)7-4-5-10/h2-8H2,1H3
InChIKeyXLFDLNCXLXWZGP-UHFFFAOYSA-N
MW295.75 g/mol
LogP2.61
Rot. Bonds8

About N-butyl-3-chloro-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide

N-butyl-3-chloro-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide (PubChem CID 54877348) has the molecular formula C9H17ClF3NO2S and a molecular weight of 295.75 g/mol. Its IUPAC name is N-butyl-3-chloro-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide.

Molecular Properties

Compound NameN-butyl-3-chloro-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
PubChem CID54877348
Molecular FormulaC9H17ClF3NO2S
Molecular Weight295.75 g/mol
Exact Mass295.06
IUPAC NameN-butyl-3-chloro-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
SMILESCCCCN(CC(F)(F)F)S(=O)(=O)CCCCl
InChIInChI=1S/C9H17ClF3NO2S/c1-2-3-6-14(8-9(11,12)13)17(15,16)7-4-5-10/h2-8H2,1H3
InChIKeyXLFDLNCXLXWZGP-UHFFFAOYSA-N
XLogP2.61
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-3-chloro-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide?
The IUPAC name of N-butyl-3-chloro-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide (CID 54877348) is N-butyl-3-chloro-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide.
What is the SMILES notation for N-butyl-3-chloro-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide?
The canonical SMILES for N-butyl-3-chloro-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide is CCCCN(CC(F)(F)F)S(=O)(=O)CCCCl.
What is the InChIKey of N-butyl-3-chloro-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide?
The InChIKey is XLFDLNCXLXWZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClF3NO2S/c1-2-3-6-14(8-9(11,12)13)17(15,16)7-4-5-10/h2-8H2,1H3.
What are the key properties of N-butyl-3-chloro-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide?
N-butyl-3-chloro-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide has a molecular weight of 295.75 g/mol, XLogP of 2.61, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-chloro-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide is sourced from PubChem (CID 54877348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).