1-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)methanesulfonamide

C8H15ClF3NO2S — CID 63666810

IUPAC1-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)methanesulfonamide
SMILESCCC(CC)N(CC(F)(F)F)S(=O)(=O)CCl
InChIInChI=1S/C8H15ClF3NO2S/c1-3-7(4-2)13(5-8(10,11)12)16(14,15)6-9/h7H,3-6H2,1-2H3
InChIKeyLOYZBANBQKJFBF-UHFFFAOYSA-N
MW281.73 g/mol
LogP2.57
Rot. Bonds6

About 1-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)methanesulfonamide

1-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)methanesulfonamide (PubChem CID 63666810) has the molecular formula C8H15ClF3NO2S and a molecular weight of 281.73 g/mol. Its IUPAC name is 1-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)methanesulfonamide.

Molecular Properties

Compound Name1-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)methanesulfonamide
PubChem CID63666810
Molecular FormulaC8H15ClF3NO2S
Molecular Weight281.73 g/mol
Exact Mass281.05
IUPAC Name1-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)methanesulfonamide
SMILESCCC(CC)N(CC(F)(F)F)S(=O)(=O)CCl
InChIInChI=1S/C8H15ClF3NO2S/c1-3-7(4-2)13(5-8(10,11)12)16(14,15)6-9/h7H,3-6H2,1-2H3
InChIKeyLOYZBANBQKJFBF-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
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 1-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)methanesulfonamide?
The IUPAC name of 1-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)methanesulfonamide (CID 63666810) is 1-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)methanesulfonamide.
What is the SMILES notation for 1-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)methanesulfonamide?
The canonical SMILES for 1-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)methanesulfonamide is CCC(CC)N(CC(F)(F)F)S(=O)(=O)CCl.
What is the InChIKey of 1-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)methanesulfonamide?
The InChIKey is LOYZBANBQKJFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClF3NO2S/c1-3-7(4-2)13(5-8(10,11)12)16(14,15)6-9/h7H,3-6H2,1-2H3.
What are the key properties of 1-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)methanesulfonamide?
1-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)methanesulfonamide has a molecular weight of 281.73 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)methanesulfonamide is sourced from PubChem (CID 63666810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).