2,2,2-trifluoroacetic acid;4-(trifluoromethylsulfonylamino)butanoic acid

C7H9F6NO6S — CID 87783255

IUPAC2,2,2-trifluoroacetic acid;4-(trifluoromethylsulfonylamino)butanoic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H8F3NO4S.C2HF3O2/c6-5(7,8)14(12,13)9-3-1-2-4(10)11;3-2(4,5)1(6)7/h9H,1-3H2,(H,10,11);(H,6,7)
InChIKeyVDQCKHDATPGVKL-UHFFFAOYSA-N
MW349.21 g/mol
LogP0.92
Rot. Bonds5

About 2,2,2-trifluoroacetic acid;4-(trifluoromethylsulfonylamino)butanoic acid

2,2,2-trifluoroacetic acid;4-(trifluoromethylsulfonylamino)butanoic acid (PubChem CID 87783255) has the molecular formula C7H9F6NO6S and a molecular weight of 349.21 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;4-(trifluoromethylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;4-(trifluoromethylsulfonylamino)butanoic acid
PubChem CID87783255
Molecular FormulaC7H9F6NO6S
Molecular Weight349.21 g/mol
Exact Mass349.01
IUPAC Name2,2,2-trifluoroacetic acid;4-(trifluoromethylsulfonylamino)butanoic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H8F3NO4S.C2HF3O2/c6-5(7,8)14(12,13)9-3-1-2-4(10)11;3-2(4,5)1(6)7/h9H,1-3H2,(H,10,11);(H,6,7)
InChIKeyVDQCKHDATPGVKL-UHFFFAOYSA-N
XLogP0.92
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(trifluoromethylsulfonylamino)butanoate chloride
CID 157091886
pentanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 159071922
4-(chloromethylsulfonylamino)butanoic acid
CID 63664973
4-(2-aminopropanoylamino)butanoic acid;2,2,2-trifluoroacetic acid
CID 175163069
tetradecanoic acid;2,2,2-trifluoroacetic acid
CID 88756721
2,2,2-trifluoroacetic acid;undecanoic acid
CID 159402462
4-[3-(methanesulfonamido)propylamino]butanoic acid
CID 106336425
4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]butanoic acid
CID 43242362
5-(trifluoromethylsulfonyloxyamino)pentanoic acid
CID 90071582
4-(3-carboxypropylamino)butanoic acid
CID 4072500
5-(2-aminopropanoylamino)pentanoic acid;2,2,2-trifluoroacetic acid
CID 139022815
4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]butanoic acid
CID 43091508

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;4-(trifluoromethylsulfonylamino)butanoic acid?
The IUPAC name of 2,2,2-trifluoroacetic acid;4-(trifluoromethylsulfonylamino)butanoic acid (CID 87783255) is 2,2,2-trifluoroacetic acid;4-(trifluoromethylsulfonylamino)butanoic acid.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;4-(trifluoromethylsulfonylamino)butanoic acid?
The canonical SMILES for 2,2,2-trifluoroacetic acid;4-(trifluoromethylsulfonylamino)butanoic acid is O=C(O)C(F)(F)F.O=C(O)CCCNS(=O)(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetic acid;4-(trifluoromethylsulfonylamino)butanoic acid?
The InChIKey is VDQCKHDATPGVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3NO4S.C2HF3O2/c6-5(7,8)14(12,13)9-3-1-2-4(10)11;3-2(4,5)1(6)7/h9H,1-3H2,(H,10,11);(H,6,7).
What are the key properties of 2,2,2-trifluoroacetic acid;4-(trifluoromethylsulfonylamino)butanoic acid?
2,2,2-trifluoroacetic acid;4-(trifluoromethylsulfonylamino)butanoic acid has a molecular weight of 349.21 g/mol, XLogP of 0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;4-(trifluoromethylsulfonylamino)butanoic acid is sourced from PubChem (CID 87783255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).