4-(2,2-difluorobutanoylamino)butanoic acid

C8H13F2NO3 — CID 89018957

IUPAC4-(2,2-difluorobutanoylamino)butanoic acid
SMILESCCC(F)(F)C(=O)NCCCC(=O)O
InChIInChI=1S/C8H13F2NO3/c1-2-8(9,10)7(14)11-5-3-4-6(12)13/h2-5H2,1H3,(H,11,14)(H,12,13)
InChIKeyIOPGHCQAZJKFOL-UHFFFAOYSA-N
MW209.19 g/mol
LogP1.01
Rot. Bonds6

About 4-(2,2-difluorobutanoylamino)butanoic acid

4-(2,2-difluorobutanoylamino)butanoic acid (PubChem CID 89018957) has the molecular formula C8H13F2NO3 and a molecular weight of 209.19 g/mol. Its IUPAC name is 4-(2,2-difluorobutanoylamino)butanoic acid.

Molecular Properties

Compound Name4-(2,2-difluorobutanoylamino)butanoic acid
PubChem CID89018957
Molecular FormulaC8H13F2NO3
Molecular Weight209.19 g/mol
Exact Mass209.09
IUPAC Name4-(2,2-difluorobutanoylamino)butanoic acid
SMILESCCC(F)(F)C(=O)NCCCC(=O)O
InChIInChI=1S/C8H13F2NO3/c1-2-8(9,10)7(14)11-5-3-4-6(12)13/h2-5H2,1H3,(H,11,14)(H,12,13)
InChIKeyIOPGHCQAZJKFOL-UHFFFAOYSA-N
XLogP1.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.19
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid
CID 63227541
4-[[2-methyl-2-(methylamino)propanoyl]amino]butanoic acid
CID 62846365
N-[2-(dimethylamino)ethyl]-2,2-difluorobutanamide
CID 90205971
tert-butyl 3-(2,2-difluorobutanoylamino)propanoate
CID 88588037
4-(3-methylpentan-3-ylcarbamoylamino)butanoic acid
CID 106330626
4-(2-methylbutan-2-ylcarbamoylamino)butanoic acid
CID 61186754
4-[(2-ethyl-2-hydroxybutyl)amino]butanoic acid
CID 65111208
4-(pentylcarbamoylamino)butanoic acid
CID 28511535
4-(2-aminopropanoylamino)butanoic acid;2,2,2-trifluoroacetic acid
CID 175163069
4-(2-methylpentanoylamino)butanoic acid
CID 43209777
sodium;hydride;4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid
CID 175046256
6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)hexanoic acid
CID 14496524

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluorobutanoylamino)butanoic acid?
The IUPAC name of 4-(2,2-difluorobutanoylamino)butanoic acid (CID 89018957) is 4-(2,2-difluorobutanoylamino)butanoic acid.
What is the SMILES notation for 4-(2,2-difluorobutanoylamino)butanoic acid?
The canonical SMILES for 4-(2,2-difluorobutanoylamino)butanoic acid is CCC(F)(F)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-(2,2-difluorobutanoylamino)butanoic acid?
The InChIKey is IOPGHCQAZJKFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO3/c1-2-8(9,10)7(14)11-5-3-4-6(12)13/h2-5H2,1H3,(H,11,14)(H,12,13).
What are the key properties of 4-(2,2-difluorobutanoylamino)butanoic acid?
4-(2,2-difluorobutanoylamino)butanoic acid has a molecular weight of 209.19 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluorobutanoylamino)butanoic acid is sourced from PubChem (CID 89018957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).