2-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)ethanesulfonamide

C9H17ClF3NO2S — CID 107651099

IUPAC2-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)ethanesulfonamide
SMILESCCC(CC)N(CC(F)(F)F)S(=O)(=O)CCCl
InChIInChI=1S/C9H17ClF3NO2S/c1-3-8(4-2)14(7-9(11,12)13)17(15,16)6-5-10/h8H,3-7H2,1-2H3
InChIKeyKXOJAGNEBHBGRP-UHFFFAOYSA-N
MW295.75 g/mol
LogP2.61
Rot. Bonds7

About 2-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)ethanesulfonamide

2-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)ethanesulfonamide (PubChem CID 107651099) has the molecular formula C9H17ClF3NO2S and a molecular weight of 295.75 g/mol. Its IUPAC name is 2-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)ethanesulfonamide.

Molecular Properties

Compound Name2-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)ethanesulfonamide
PubChem CID107651099
Molecular FormulaC9H17ClF3NO2S
Molecular Weight295.75 g/mol
Exact Mass295.06
IUPAC Name2-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)ethanesulfonamide
SMILESCCC(CC)N(CC(F)(F)F)S(=O)(=O)CCCl
InChIInChI=1S/C9H17ClF3NO2S/c1-3-8(4-2)14(7-9(11,12)13)17(15,16)6-5-10/h8H,3-7H2,1-2H3
InChIKeyKXOJAGNEBHBGRP-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
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 2-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)ethanesulfonamide?
The IUPAC name of 2-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)ethanesulfonamide (CID 107651099) is 2-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)ethanesulfonamide.
What is the SMILES notation for 2-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)ethanesulfonamide?
The canonical SMILES for 2-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)ethanesulfonamide is CCC(CC)N(CC(F)(F)F)S(=O)(=O)CCCl.
What is the InChIKey of 2-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)ethanesulfonamide?
The InChIKey is KXOJAGNEBHBGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClF3NO2S/c1-3-8(4-2)14(7-9(11,12)13)17(15,16)6-5-10/h8H,3-7H2,1-2H3.
What are the key properties of 2-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)ethanesulfonamide?
2-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)ethanesulfonamide has a molecular weight of 295.75 g/mol, XLogP of 2.61, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)ethanesulfonamide is sourced from PubChem (CID 107651099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).