N-butyl-1-chloro-N-(2,2,2-trifluoroethyl)methanesulfonamide

C7H13ClF3NO2S — CID 63665358

IUPACN-butyl-1-chloro-N-(2,2,2-trifluoroethyl)methanesulfonamide
SMILESCCCCN(CC(F)(F)F)S(=O)(=O)CCl
InChIInChI=1S/C7H13ClF3NO2S/c1-2-3-4-12(5-7(9,10)11)15(13,14)6-8/h2-6H2,1H3
InChIKeyVCKZHTUCTNWDGA-UHFFFAOYSA-N
MW267.70 g/mol
LogP2.18
Rot. Bonds6

About N-butyl-1-chloro-N-(2,2,2-trifluoroethyl)methanesulfonamide

N-butyl-1-chloro-N-(2,2,2-trifluoroethyl)methanesulfonamide (PubChem CID 63665358) has the molecular formula C7H13ClF3NO2S and a molecular weight of 267.70 g/mol. Its IUPAC name is N-butyl-1-chloro-N-(2,2,2-trifluoroethyl)methanesulfonamide.

Molecular Properties

Compound NameN-butyl-1-chloro-N-(2,2,2-trifluoroethyl)methanesulfonamide
PubChem CID63665358
Molecular FormulaC7H13ClF3NO2S
Molecular Weight267.70 g/mol
Exact Mass267.03
IUPAC NameN-butyl-1-chloro-N-(2,2,2-trifluoroethyl)methanesulfonamide
SMILESCCCCN(CC(F)(F)F)S(=O)(=O)CCl
InChIInChI=1S/C7H13ClF3NO2S/c1-2-3-4-12(5-7(9,10)11)15(13,14)6-8/h2-6H2,1H3
InChIKeyVCKZHTUCTNWDGA-UHFFFAOYSA-N
XLogP2.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.70
LogP ≤ 52.18
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-1-chloro-N-(2,2,2-trifluoroethyl)methanesulfonamide?
The IUPAC name of N-butyl-1-chloro-N-(2,2,2-trifluoroethyl)methanesulfonamide (CID 63665358) is N-butyl-1-chloro-N-(2,2,2-trifluoroethyl)methanesulfonamide.
What is the SMILES notation for N-butyl-1-chloro-N-(2,2,2-trifluoroethyl)methanesulfonamide?
The canonical SMILES for N-butyl-1-chloro-N-(2,2,2-trifluoroethyl)methanesulfonamide is CCCCN(CC(F)(F)F)S(=O)(=O)CCl.
What is the InChIKey of N-butyl-1-chloro-N-(2,2,2-trifluoroethyl)methanesulfonamide?
The InChIKey is VCKZHTUCTNWDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClF3NO2S/c1-2-3-4-12(5-7(9,10)11)15(13,14)6-8/h2-6H2,1H3.
What are the key properties of N-butyl-1-chloro-N-(2,2,2-trifluoroethyl)methanesulfonamide?
N-butyl-1-chloro-N-(2,2,2-trifluoroethyl)methanesulfonamide has a molecular weight of 267.70 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-chloro-N-(2,2,2-trifluoroethyl)methanesulfonamide is sourced from PubChem (CID 63665358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).