N-(2-chloroethyl)-4,4,4-trifluorobutane-1-sulfonamide

C6H11ClF3NO2S — CID 83058641

IUPACN-(2-chloroethyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NCCCl
InChIInChI=1S/C6H11ClF3NO2S/c7-3-4-11-14(12,13)5-1-2-6(8,9)10/h11H,1-5H2
InChIKeyPKSQJDHFACEEOO-UHFFFAOYSA-N
MW253.67 g/mol
LogP1.49
Rot. Bonds6

About N-(2-chloroethyl)-4,4,4-trifluorobutane-1-sulfonamide

N-(2-chloroethyl)-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 83058641) has the molecular formula C6H11ClF3NO2S and a molecular weight of 253.67 g/mol. Its IUPAC name is N-(2-chloroethyl)-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID83058641
Molecular FormulaC6H11ClF3NO2S
Molecular Weight253.67 g/mol
Exact Mass253.02
IUPAC NameN-(2-chloroethyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NCCCl
InChIInChI=1S/C6H11ClF3NO2S/c7-3-4-11-14(12,13)5-1-2-6(8,9)10/h11H,1-5H2
InChIKeyPKSQJDHFACEEOO-UHFFFAOYSA-N
XLogP1.49
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.67
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
CID 43654160
N-(3,3,3-trifluoropropyl)propane-2-sulfonamide
CID 64585926
N-(2,2-difluoroethyl)propane-2-sulfonamide
CID 79090167
3,3,3-trifluoro-N-propylpropane-1-sulfonamide
CID 88913193
N-ethyl-3,3,3-trifluoropropane-1-sulfonamide
CID 123601489
2,2,2-trifluoro-N-propylethanesulfonamide
CID 141913994
N-(3-chloropropyl)-1,1,1-trifluoromethanesulfonamide
CID 10421223
N-(3-chloropropyl)-1,1-difluoromethanesulfonamide
CID 43133790
N-(2-chloroethyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide
CID 53469802
3-amino-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
CID 60910340
2-amino-N-(3,3,3-trifluoropropyl)ethanesulfonamide
CID 63226676
3-amino-N-(3,3,3-trifluoropropyl)propane-1-sulfonamide
CID 63226727

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-(2-chloroethyl)-4,4,4-trifluorobutane-1-sulfonamide (CID 83058641) is N-(2-chloroethyl)-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-(2-chloroethyl)-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-(2-chloroethyl)-4,4,4-trifluorobutane-1-sulfonamide is O=S(=O)(CCCC(F)(F)F)NCCCl.
What is the InChIKey of N-(2-chloroethyl)-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is PKSQJDHFACEEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClF3NO2S/c7-3-4-11-14(12,13)5-1-2-6(8,9)10/h11H,1-5H2.
What are the key properties of N-(2-chloroethyl)-4,4,4-trifluorobutane-1-sulfonamide?
N-(2-chloroethyl)-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 253.67 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 83058641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).