2,2-dimethyl-4-(trifluoromethylsulfonylamino)butanoic acid

C7H12F3NO4S — CID 175243592

IUPAC2,2-dimethyl-4-(trifluoromethylsulfonylamino)butanoic acid
SMILESCC(C)(CCNS(=O)(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H12F3NO4S/c1-6(2,5(12)13)3-4-11-16(14,15)7(8,9)10/h11H,3-4H2,1-2H3,(H,12,13)
InChIKeyQTIHTQPXFZGOJF-UHFFFAOYSA-N
MW263.24 g/mol
LogP0.93
Rot. Bonds5

About 2,2-dimethyl-4-(trifluoromethylsulfonylamino)butanoic acid

2,2-dimethyl-4-(trifluoromethylsulfonylamino)butanoic acid (PubChem CID 175243592) has the molecular formula C7H12F3NO4S and a molecular weight of 263.24 g/mol. Its IUPAC name is 2,2-dimethyl-4-(trifluoromethylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-(trifluoromethylsulfonylamino)butanoic acid
PubChem CID175243592
Molecular FormulaC7H12F3NO4S
Molecular Weight263.24 g/mol
Exact Mass263.04
IUPAC Name2,2-dimethyl-4-(trifluoromethylsulfonylamino)butanoic acid
SMILESCC(C)(CCNS(=O)(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H12F3NO4S/c1-6(2,5(12)13)3-4-11-16(14,15)7(8,9)10/h11H,3-4H2,1-2H3,(H,12,13)
InChIKeyQTIHTQPXFZGOJF-UHFFFAOYSA-N
XLogP0.93
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(Trifluoromethylsulfonylamino)butanoic acid
CID 21886430
2,2,2-Trifluoroacetic acid;4-(trifluoromethylsulfonylamino)butanoic acid
CID 87783255
4-(Difluoromethylsulfonylamino)butanoic acid
CID 28606633
3,3-Dimethyl-2-(trifluoromethylsulfonylamino)butanoic acid
CID 43468112
(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoic acid
CID 61141735
3-Methyl-2-[(trifluoromethylsulfonylamino)methyl]butanoic acid
CID 65221062
2-[(Difluoromethylsulfonylamino)methyl]butanoic acid
CID 65222288
2-[(Trifluoromethylsulfonylamino)methyl]butanoic acid
CID 65222297
2-Methyl-4-(trifluoromethylsulfonylamino)butanoic acid
CID 80540193
4-(Difluoromethylsulfonylamino)-2-methylbutanoic acid
CID 80540349
3-[(Trifluoromethylsulfonylamino)methyl]pentanoic acid
CID 81066446
4-(Difluoromethylsulfonylamino)-3-methylbutanoic acid
CID 81066547

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(trifluoromethylsulfonylamino)butanoic acid?
The IUPAC name of 2,2-dimethyl-4-(trifluoromethylsulfonylamino)butanoic acid (CID 175243592) is 2,2-dimethyl-4-(trifluoromethylsulfonylamino)butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-(trifluoromethylsulfonylamino)butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-(trifluoromethylsulfonylamino)butanoic acid is CC(C)(CCNS(=O)(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-(trifluoromethylsulfonylamino)butanoic acid?
The InChIKey is QTIHTQPXFZGOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO4S/c1-6(2,5(12)13)3-4-11-16(14,15)7(8,9)10/h11H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 2,2-dimethyl-4-(trifluoromethylsulfonylamino)butanoic acid?
2,2-dimethyl-4-(trifluoromethylsulfonylamino)butanoic acid has a molecular weight of 263.24 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(trifluoromethylsulfonylamino)butanoic acid is sourced from PubChem (CID 175243592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).