1-[(2,2,2-trifluoroacetyl)amino]propane-2-sulfonyl chloride

C5H7ClF3NO3S — CID 84707964

IUPAC1-[(2,2,2-trifluoroacetyl)amino]propane-2-sulfonyl chloride
SMILESCC(CNC(=O)C(F)(F)F)S(=O)(=O)Cl
InChIInChI=1S/C5H7ClF3NO3S/c1-3(14(6,12)13)2-10-4(11)5(7,8)9/h3H,2H2,1H3,(H,10,11)
InChIKeyXELRMFXCYYAGAL-UHFFFAOYSA-N
MW253.63 g/mol
LogP0.62
Rot. Bonds3

About 1-[(2,2,2-trifluoroacetyl)amino]propane-2-sulfonyl chloride

1-[(2,2,2-trifluoroacetyl)amino]propane-2-sulfonyl chloride (PubChem CID 84707964) has the molecular formula C5H7ClF3NO3S and a molecular weight of 253.63 g/mol. Its IUPAC name is 1-[(2,2,2-trifluoroacetyl)amino]propane-2-sulfonyl chloride.

Molecular Properties

Compound Name1-[(2,2,2-trifluoroacetyl)amino]propane-2-sulfonyl chloride
PubChem CID84707964
Molecular FormulaC5H7ClF3NO3S
Molecular Weight253.63 g/mol
Exact Mass252.98
IUPAC Name1-[(2,2,2-trifluoroacetyl)amino]propane-2-sulfonyl chloride
SMILESCC(CNC(=O)C(F)(F)F)S(=O)(=O)Cl
InChIInChI=1S/C5H7ClF3NO3S/c1-3(14(6,12)13)2-10-4(11)5(7,8)9/h3H,2H2,1H3,(H,10,11)
InChIKeyXELRMFXCYYAGAL-UHFFFAOYSA-N
XLogP0.62
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.63
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,2-trifluoro-N-[(2S)-3-hydroxy-2-methylpropyl]acetamide
CID 130006525
2,2,2-trifluoro-N-[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propyl]acetamide
CID 7038847
2,2,2-trifluoro-N-(4-hydroxy-2-methylpentyl)acetamide
CID 130901653
N-(4-bromo-2-methyl-3-oxobutyl)-2,2,2-trifluoroacetamide
CID 104701210
N-(2-aminooxy-3-methylbutyl)-2,2,2-trifluoroacetamide
CID 130913971
2,2,2-trifluoro-N-(2,2,4-trimethylpentyl)acetamide
CID 115190376
N-ethyl-2,2,2-trifluoroacetamide
CID 581108
N-(2-aminopropyl)-2,2-difluoropropanamide
CID 126985905
N-but-2-ynyl-2,2,2-trifluoroacetamide
CID 115867465
N-[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]propyl]-2,2,2-trifluoroacetamide
CID 87830198
2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 80538397
4-[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]butane-2-sulfonate
CID 140799766

Frequently Asked Questions

What is the IUPAC name of 1-[(2,2,2-trifluoroacetyl)amino]propane-2-sulfonyl chloride?
The IUPAC name of 1-[(2,2,2-trifluoroacetyl)amino]propane-2-sulfonyl chloride (CID 84707964) is 1-[(2,2,2-trifluoroacetyl)amino]propane-2-sulfonyl chloride.
What is the SMILES notation for 1-[(2,2,2-trifluoroacetyl)amino]propane-2-sulfonyl chloride?
The canonical SMILES for 1-[(2,2,2-trifluoroacetyl)amino]propane-2-sulfonyl chloride is CC(CNC(=O)C(F)(F)F)S(=O)(=O)Cl.
What is the InChIKey of 1-[(2,2,2-trifluoroacetyl)amino]propane-2-sulfonyl chloride?
The InChIKey is XELRMFXCYYAGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClF3NO3S/c1-3(14(6,12)13)2-10-4(11)5(7,8)9/h3H,2H2,1H3,(H,10,11).
What are the key properties of 1-[(2,2,2-trifluoroacetyl)amino]propane-2-sulfonyl chloride?
1-[(2,2,2-trifluoroacetyl)amino]propane-2-sulfonyl chloride has a molecular weight of 253.63 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2,2-trifluoroacetyl)amino]propane-2-sulfonyl chloride is sourced from PubChem (CID 84707964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).