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

C9H17ClF3NO2S — CID 54877383

IUPAC3-chloro-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
SMILESCC(C)CN(CC(F)(F)F)S(=O)(=O)CCCCl
InChIInChI=1S/C9H17ClF3NO2S/c1-8(2)6-14(7-9(11,12)13)17(15,16)5-3-4-10/h8H,3-7H2,1-2H3
InChIKeyZCNGIXLSPOPRFX-UHFFFAOYSA-N
MW295.75 g/mol
LogP2.47
Rot. Bonds7

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

3-chloro-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide (PubChem CID 54877383) has the molecular formula C9H17ClF3NO2S and a molecular weight of 295.75 g/mol. Its IUPAC name is 3-chloro-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
PubChem CID54877383
Molecular FormulaC9H17ClF3NO2S
Molecular Weight295.75 g/mol
Exact Mass295.06
IUPAC Name3-chloro-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
SMILESCC(C)CN(CC(F)(F)F)S(=O)(=O)CCCCl
InChIInChI=1S/C9H17ClF3NO2S/c1-8(2)6-14(7-9(11,12)13)17(15,16)5-3-4-10/h8H,3-7H2,1-2H3
InChIKeyZCNGIXLSPOPRFX-UHFFFAOYSA-N
XLogP2.47
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 52.47
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 3-chloro-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide?
The IUPAC name of 3-chloro-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide (CID 54877383) is 3-chloro-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide is CC(C)CN(CC(F)(F)F)S(=O)(=O)CCCCl.
What is the InChIKey of 3-chloro-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide?
The InChIKey is ZCNGIXLSPOPRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClF3NO2S/c1-8(2)6-14(7-9(11,12)13)17(15,16)5-3-4-10/h8H,3-7H2,1-2H3.
What are the key properties of 3-chloro-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide?
3-chloro-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide has a molecular weight of 295.75 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide is sourced from PubChem (CID 54877383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).