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

C8H15ClF3NO2S — CID 60959194

IUPAC3-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
SMILESCC(C)N(CC(F)(F)F)S(=O)(=O)CCCCl
InChIInChI=1S/C8H15ClF3NO2S/c1-7(2)13(6-8(10,11)12)16(14,15)5-3-4-9/h7H,3-6H2,1-2H3
InChIKeyMPBFMLBRONCUSZ-UHFFFAOYSA-N
MW281.73 g/mol
LogP2.22
Rot. Bonds6

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

3-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide (PubChem CID 60959194) has the molecular formula C8H15ClF3NO2S and a molecular weight of 281.73 g/mol. Its IUPAC name is 3-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
PubChem CID60959194
Molecular FormulaC8H15ClF3NO2S
Molecular Weight281.73 g/mol
Exact Mass281.05
IUPAC Name3-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
SMILESCC(C)N(CC(F)(F)F)S(=O)(=O)CCCCl
InChIInChI=1S/C8H15ClF3NO2S/c1-7(2)13(6-8(10,11)12)16(14,15)5-3-4-9/h7H,3-6H2,1-2H3
InChIKeyMPBFMLBRONCUSZ-UHFFFAOYSA-N
XLogP2.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.73
LogP ≤ 52.22
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-propan-2-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide?
The IUPAC name of 3-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide (CID 60959194) is 3-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide is CC(C)N(CC(F)(F)F)S(=O)(=O)CCCCl.
What is the InChIKey of 3-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide?
The InChIKey is MPBFMLBRONCUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClF3NO2S/c1-7(2)13(6-8(10,11)12)16(14,15)5-3-4-9/h7H,3-6H2,1-2H3.
What are the key properties of 3-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide?
3-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide has a molecular weight of 281.73 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide is sourced from PubChem (CID 60959194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).