4-methyl-4-(2,2,3,3-tetrafluoropropanoylamino)pentanoic acid

C9H13F4NO3 — CID 103804076

IUPAC4-methyl-4-(2,2,3,3-tetrafluoropropanoylamino)pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)C(F)(F)C(F)F
InChIInChI=1S/C9H13F4NO3/c1-8(2,4-3-5(15)16)14-7(17)9(12,13)6(10)11/h6H,3-4H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyGBMROUCLMHIBIM-UHFFFAOYSA-N
MW259.20 g/mol
LogP1.65
Rot. Bonds6

About 4-methyl-4-(2,2,3,3-tetrafluoropropanoylamino)pentanoic acid

4-methyl-4-(2,2,3,3-tetrafluoropropanoylamino)pentanoic acid (PubChem CID 103804076) has the molecular formula C9H13F4NO3 and a molecular weight of 259.20 g/mol. Its IUPAC name is 4-methyl-4-(2,2,3,3-tetrafluoropropanoylamino)pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-(2,2,3,3-tetrafluoropropanoylamino)pentanoic acid
PubChem CID103804076
Molecular FormulaC9H13F4NO3
Molecular Weight259.20 g/mol
Exact Mass259.08
IUPAC Name4-methyl-4-(2,2,3,3-tetrafluoropropanoylamino)pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)C(F)(F)C(F)F
InChIInChI=1S/C9H13F4NO3/c1-8(2,4-3-5(15)16)14-7(17)9(12,13)6(10)11/h6H,3-4H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyGBMROUCLMHIBIM-UHFFFAOYSA-N
XLogP1.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.20
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(2,2,3,3-tetrafluoropropanoylamino)pentanoic acid?
The IUPAC name of 4-methyl-4-(2,2,3,3-tetrafluoropropanoylamino)pentanoic acid (CID 103804076) is 4-methyl-4-(2,2,3,3-tetrafluoropropanoylamino)pentanoic acid.
What is the SMILES notation for 4-methyl-4-(2,2,3,3-tetrafluoropropanoylamino)pentanoic acid?
The canonical SMILES for 4-methyl-4-(2,2,3,3-tetrafluoropropanoylamino)pentanoic acid is CC(C)(CCC(=O)O)NC(=O)C(F)(F)C(F)F.
What is the InChIKey of 4-methyl-4-(2,2,3,3-tetrafluoropropanoylamino)pentanoic acid?
The InChIKey is GBMROUCLMHIBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F4NO3/c1-8(2,4-3-5(15)16)14-7(17)9(12,13)6(10)11/h6H,3-4H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 4-methyl-4-(2,2,3,3-tetrafluoropropanoylamino)pentanoic acid?
4-methyl-4-(2,2,3,3-tetrafluoropropanoylamino)pentanoic acid has a molecular weight of 259.20 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(2,2,3,3-tetrafluoropropanoylamino)pentanoic acid is sourced from PubChem (CID 103804076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).