N-[2-(chloroamino)ethyl]-1,1,1-trifluoromethanesulfonamide

C3H6ClF3N2O2S — CID 122463302

IUPACN-[2-(chloroamino)ethyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(NCCNCl)C(F)(F)F
InChIInChI=1S/C3H6ClF3N2O2S/c4-8-1-2-9-12(10,11)3(5,6)7/h8-9H,1-2H2
InChIKeyHXDRMDHSIDUUJM-UHFFFAOYSA-N
MW226.61 g/mol
LogP0.17
Rot. Bonds4

About N-[2-(chloroamino)ethyl]-1,1,1-trifluoromethanesulfonamide

N-[2-(chloroamino)ethyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 122463302) has the molecular formula C3H6ClF3N2O2S and a molecular weight of 226.61 g/mol. Its IUPAC name is N-[2-(chloroamino)ethyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2-(chloroamino)ethyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID122463302
Molecular FormulaC3H6ClF3N2O2S
Molecular Weight226.61 g/mol
Exact Mass225.98
IUPAC NameN-[2-(chloroamino)ethyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(NCCNCl)C(F)(F)F
InChIInChI=1S/C3H6ClF3N2O2S/c4-8-1-2-9-12(10,11)3(5,6)7/h8-9H,1-2H2
InChIKeyHXDRMDHSIDUUJM-UHFFFAOYSA-N
XLogP0.17
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.61
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)-1,1,1-trifluoromethanesulfonamide hydrochloride
CID 86649952
N-(2-aminoethyl)-1,1-difluoromethanesulfonamide
CID 28606994
N-(2-aminoethyl)-1,1,1-trifluoromethanesulfonamide
CID 43603512
1-(Sulfinatoamino)-2-(trifluoromethylsulfonylamino)ethane
CID 89129498
1,1,1-trifluoro-N-[2-(imino-lambda3-chloranyl)ethyl]methanesulfonamide
CID 168852581
2-Azaniumylethyl(difluoromethylsulfonyl)azanide
CID 28606993
N-(2-aminoethyl)-1,1-difluoromethanesulfonamide hydrochloride
CID 137943169

Frequently Asked Questions

What is the IUPAC name of N-[2-(chloroamino)ethyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[2-(chloroamino)ethyl]-1,1,1-trifluoromethanesulfonamide (CID 122463302) is N-[2-(chloroamino)ethyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[2-(chloroamino)ethyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[2-(chloroamino)ethyl]-1,1,1-trifluoromethanesulfonamide is O=S(=O)(NCCNCl)C(F)(F)F.
What is the InChIKey of N-[2-(chloroamino)ethyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is HXDRMDHSIDUUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6ClF3N2O2S/c4-8-1-2-9-12(10,11)3(5,6)7/h8-9H,1-2H2.
What are the key properties of N-[2-(chloroamino)ethyl]-1,1,1-trifluoromethanesulfonamide?
N-[2-(chloroamino)ethyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 226.61 g/mol, XLogP of 0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(chloroamino)ethyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 122463302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).