3-[difluoromethylsulfonyl(ethyl)amino]butanoic acid

C7H13F2NO4S — CID 62827606

IUPAC3-[difluoromethylsulfonyl(ethyl)amino]butanoic acid
SMILESCCN(C(C)CC(=O)O)S(=O)(=O)C(F)F
InChIInChI=1S/C7H13F2NO4S/c1-3-10(5(2)4-6(11)12)15(13,14)7(8)9/h5,7H,3-4H2,1-2H3,(H,11,12)
InChIKeyBZKLXTPICVQWEG-UHFFFAOYSA-N
MW245.25 g/mol
LogP0.72
Rot. Bonds6

About 3-[difluoromethylsulfonyl(ethyl)amino]butanoic acid

3-[difluoromethylsulfonyl(ethyl)amino]butanoic acid (PubChem CID 62827606) has the molecular formula C7H13F2NO4S and a molecular weight of 245.25 g/mol. Its IUPAC name is 3-[difluoromethylsulfonyl(ethyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[difluoromethylsulfonyl(ethyl)amino]butanoic acid
PubChem CID62827606
Molecular FormulaC7H13F2NO4S
Molecular Weight245.25 g/mol
Exact Mass245.05
IUPAC Name3-[difluoromethylsulfonyl(ethyl)amino]butanoic acid
SMILESCCN(C(C)CC(=O)O)S(=O)(=O)C(F)F
InChIInChI=1S/C7H13F2NO4S/c1-3-10(5(2)4-6(11)12)15(13,14)7(8)9/h5,7H,3-4H2,1-2H3,(H,11,12)
InChIKeyBZKLXTPICVQWEG-UHFFFAOYSA-N
XLogP0.72
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[difluoromethylsulfonyl(ethyl)amino]butanoic acid?
The IUPAC name of 3-[difluoromethylsulfonyl(ethyl)amino]butanoic acid (CID 62827606) is 3-[difluoromethylsulfonyl(ethyl)amino]butanoic acid.
What is the SMILES notation for 3-[difluoromethylsulfonyl(ethyl)amino]butanoic acid?
The canonical SMILES for 3-[difluoromethylsulfonyl(ethyl)amino]butanoic acid is CCN(C(C)CC(=O)O)S(=O)(=O)C(F)F.
What is the InChIKey of 3-[difluoromethylsulfonyl(ethyl)amino]butanoic acid?
The InChIKey is BZKLXTPICVQWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NO4S/c1-3-10(5(2)4-6(11)12)15(13,14)7(8)9/h5,7H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 3-[difluoromethylsulfonyl(ethyl)amino]butanoic acid?
3-[difluoromethylsulfonyl(ethyl)amino]butanoic acid has a molecular weight of 245.25 g/mol, XLogP of 0.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoromethylsulfonyl(ethyl)amino]butanoic acid is sourced from PubChem (CID 62827606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).