4-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanoic acid

C9H16F3NO4S — CID 83068099

IUPAC4-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H16F3NO4S/c1-13(6-2-4-8(14)15)18(16,17)7-3-5-9(10,11)12/h2-7H2,1H3,(H,14,15)
InChIKeyBPAUNHILHZWQPR-UHFFFAOYSA-N
MW291.29 g/mol
LogP1.46
Rot. Bonds8

About 4-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanoic acid

4-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanoic acid (PubChem CID 83068099) has the molecular formula C9H16F3NO4S and a molecular weight of 291.29 g/mol. Its IUPAC name is 4-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanoic acid
PubChem CID83068099
Molecular FormulaC9H16F3NO4S
Molecular Weight291.29 g/mol
Exact Mass291.08
IUPAC Name4-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H16F3NO4S/c1-13(6-2-4-8(14)15)18(16,17)7-3-5-9(10,11)12/h2-7H2,1H3,(H,14,15)
InChIKeyBPAUNHILHZWQPR-UHFFFAOYSA-N
XLogP1.46
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Carboxypropyl-fluoro-methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium
CID 87153880
4-[Difluoromethylsulfonyl(methyl)amino]butanoic acid
CID 43151883
4-[Methyl(trifluoromethylsulfonyl)amino]butanoic acid
CID 43172920
4-[Butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 54876241
4-[2-Methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 54876266
4-[Propan-2-yl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 54876267
2-[Butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 54947756
2-[2-Methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 54947862
4-[Ethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 55011516
3-[2-Methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 55028962
4-[Propan-2-yl(trifluoromethylsulfonyl)amino]butanoic acid
CID 60828457
4-[Difluoromethylsulfonyl(propan-2-yl)amino]butanoic acid
CID 60829785

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanoic acid?
The IUPAC name of 4-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanoic acid (CID 83068099) is 4-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanoic acid.
What is the SMILES notation for 4-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanoic acid?
The canonical SMILES for 4-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanoic acid is CN(CCCC(=O)O)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 4-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanoic acid?
The InChIKey is BPAUNHILHZWQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO4S/c1-13(6-2-4-8(14)15)18(16,17)7-3-5-9(10,11)12/h2-7H2,1H3,(H,14,15).
What are the key properties of 4-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanoic acid?
4-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanoic acid has a molecular weight of 291.29 g/mol, XLogP of 1.46, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanoic acid is sourced from PubChem (CID 83068099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).