2-[(difluoromethylsulfonylamino)methyl]butanoic acid

C6H11F2NO4S — CID 65222288

IUPAC2-[(difluoromethylsulfonylamino)methyl]butanoic acid
SMILESCCC(CNS(=O)(=O)C(F)F)C(=O)O
InChIInChI=1S/C6H11F2NO4S/c1-2-4(5(10)11)3-9-14(12,13)6(7)8/h4,6,9H,2-3H2,1H3,(H,10,11)
InChIKeyXDFHFOBHHZDYGR-UHFFFAOYSA-N
MW231.22 g/mol
LogP0.24
Rot. Bonds6

About 2-[(difluoromethylsulfonylamino)methyl]butanoic acid

2-[(difluoromethylsulfonylamino)methyl]butanoic acid (PubChem CID 65222288) has the molecular formula C6H11F2NO4S and a molecular weight of 231.22 g/mol. Its IUPAC name is 2-[(difluoromethylsulfonylamino)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(difluoromethylsulfonylamino)methyl]butanoic acid
PubChem CID65222288
Molecular FormulaC6H11F2NO4S
Molecular Weight231.22 g/mol
Exact Mass231.04
IUPAC Name2-[(difluoromethylsulfonylamino)methyl]butanoic acid
SMILESCCC(CNS(=O)(=O)C(F)F)C(=O)O
InChIInChI=1S/C6H11F2NO4S/c1-2-4(5(10)11)3-9-14(12,13)6(7)8/h4,6,9H,2-3H2,1H3,(H,10,11)
InChIKeyXDFHFOBHHZDYGR-UHFFFAOYSA-N
XLogP0.24
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-Methyl-2-(trifluoromethylsulfonylamino)butanoic acid
CID 22359370
((Trifluoromethyl)sulfonyl)-L-valine
CID 54356532
2,2-Dimethyl-4-(trifluoromethylsulfonylamino)butanoic acid
CID 175243592
3-Methyl-3-(trifluoromethylsulfonylamino)butanoic acid
CID 18630336
4-(Difluoromethylsulfonylamino)butanoic acid
CID 28606633
(2R)-2-(difluoromethylsulfonylamino)-3-methylbutanoic acid
CID 28606732
(2S)-2-(difluoromethylsulfonylamino)-3-methylbutanoic acid
CID 28606738
3-(Trifluoromethylsulfonylamino)butanoic acid
CID 43172959
2-(Difluoromethylsulfonylamino)-3-methylbutanoic acid
CID 43200283
3-(Difluoromethylsulfonylamino)butanoic acid
CID 43359122
3-(Difluoromethylsulfonylamino)-2-methylpropanoic acid
CID 62675169
2-Methyl-3-(trifluoromethylsulfonylamino)propanoic acid
CID 62675701

Frequently Asked Questions

What is the IUPAC name of 2-[(difluoromethylsulfonylamino)methyl]butanoic acid?
The IUPAC name of 2-[(difluoromethylsulfonylamino)methyl]butanoic acid (CID 65222288) is 2-[(difluoromethylsulfonylamino)methyl]butanoic acid.
What is the SMILES notation for 2-[(difluoromethylsulfonylamino)methyl]butanoic acid?
The canonical SMILES for 2-[(difluoromethylsulfonylamino)methyl]butanoic acid is CCC(CNS(=O)(=O)C(F)F)C(=O)O.
What is the InChIKey of 2-[(difluoromethylsulfonylamino)methyl]butanoic acid?
The InChIKey is XDFHFOBHHZDYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F2NO4S/c1-2-4(5(10)11)3-9-14(12,13)6(7)8/h4,6,9H,2-3H2,1H3,(H,10,11).
What are the key properties of 2-[(difluoromethylsulfonylamino)methyl]butanoic acid?
2-[(difluoromethylsulfonylamino)methyl]butanoic acid has a molecular weight of 231.22 g/mol, XLogP of 0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(difluoromethylsulfonylamino)methyl]butanoic acid is sourced from PubChem (CID 65222288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).